(4E)-4-[[3,3-dimethyl-1-[2-(4-propan-2-yloxyphenyl)ethyl]-5-(trifluoromethyl)indol-1-ium-2-yl]methylidene]-2-[(Z)-[3,3-dimethyl-1-[2-(4-propan-2-yloxyphenyl)ethyl]-5-(trifluoromethyl)indol-2-ylidene]methyl]-3-methoxycyclobut-2-en-1-one

C51H53F6N2O4+ — CID 88859364

IUPAC(4E)-4-[[3,3-dimethyl-1-[2-(4-propan-2-yloxyphenyl)ethyl]-5-(trifluoromethyl)indol-1-ium-2-yl]methylidene]-2-[(Z)-[3,3-dimethyl-1-[2-(4-propan-2-yloxyphenyl)ethyl]-5-(trifluoromethyl)indol-2-ylidene]methyl]-3-methoxycyclobut-2-en-1-one
SMILESCOC1=C(/C=C2\N(CCc3ccc(OC(C)C)cc3)c3ccc(C(F)(F)F)cc3C2(C)C)C(=O)/C1=C/C1=[N+](CCc2ccc(OC(C)C)cc2)c2ccc(C(F)(F)F)cc2C1(C)C
InChIInChI=1S/C51H53F6N2O4/c1-30(2)62-36-16-10-32(11-17-36)22-24-58-42-20-14-34(50(52,53)54)26-40(42)48(5,6)44(58)28-38-46(60)39(47(38)61-9)29-45-49(7,8)41-27-35(51(55,56)57)15-21-43(41)59(45)25-23-33-12-18-37(19-13-33)63-31(3)4/h10-21,26-31H,22-25H2,1-9H3/q+1
InChIKeyPCQDGYMMKVMSRH-UHFFFAOYSA-N
MW871.98 g/mol
LogP12.25
Rot. Bonds13

About (4E)-4-[[3,3-dimethyl-1-[2-(4-propan-2-yloxyphenyl)ethyl]-5-(trifluoromethyl)indol-1-ium-2-yl]methylidene]-2-[(Z)-[3,3-dimethyl-1-[2-(4-propan-2-yloxyphenyl)ethyl]-5-(trifluoromethyl)indol-2-ylidene]methyl]-3-methoxycyclobut-2-en-1-one

(4E)-4-[[3,3-dimethyl-1-[2-(4-propan-2-yloxyphenyl)ethyl]-5-(trifluoromethyl)indol-1-ium-2-yl]methylidene]-2-[(Z)-[3,3-dimethyl-1-[2-(4-propan-2-yloxyphenyl)ethyl]-5-(trifluoromethyl)indol-2-ylidene]methyl]-3-methoxycyclobut-2-en-1-one (PubChem CID 88859364) has the molecular formula C51H53F6N2O4+ and a molecular weight of 871.98 g/mol. Its IUPAC name is (4E)-4-[[3,3-dimethyl-1-[2-(4-propan-2-yloxyphenyl)ethyl]-5-(trifluoromethyl)indol-1-ium-2-yl]methylidene]-2-[(Z)-[3,3-dimethyl-1-[2-(4-propan-2-yloxyphenyl)ethyl]-5-(trifluoromethyl)indol-2-ylidene]methyl]-3-methoxycyclobut-2-en-1-one.

Molecular Properties

Compound Name(4E)-4-[[3,3-dimethyl-1-[2-(4-propan-2-yloxyphenyl)ethyl]-5-(trifluoromethyl)indol-1-ium-2-yl]methylidene]-2-[(Z)-[3,3-dimethyl-1-[2-(4-propan-2-yloxyphenyl)ethyl]-5-(trifluoromethyl)indol-2-ylidene]methyl]-3-methoxycyclobut-2-en-1-one
PubChem CID88859364
Molecular FormulaC51H53F6N2O4+
Molecular Weight871.98 g/mol
Exact Mass871.39
IUPAC Name(4E)-4-[[3,3-dimethyl-1-[2-(4-propan-2-yloxyphenyl)ethyl]-5-(trifluoromethyl)indol-1-ium-2-yl]methylidene]-2-[(Z)-[3,3-dimethyl-1-[2-(4-propan-2-yloxyphenyl)ethyl]-5-(trifluoromethyl)indol-2-ylidene]methyl]-3-methoxycyclobut-2-en-1-one
SMILESCOC1=C(/C=C2\N(CCc3ccc(OC(C)C)cc3)c3ccc(C(F)(F)F)cc3C2(C)C)C(=O)/C1=C/C1=[N+](CCc2ccc(OC(C)C)cc2)c2ccc(C(F)(F)F)cc2C1(C)C
InChIInChI=1S/C51H53F6N2O4/c1-30(2)62-36-16-10-32(11-17-36)22-24-58-42-20-14-34(50(52,53)54)26-40(42)48(5,6)44(58)28-38-46(60)39(47(38)61-9)29-45-49(7,8)41-27-35(51(55,56)57)15-21-43(41)59(45)25-23-33-12-18-37(19-13-33)63-31(3)4/h10-21,26-31H,22-25H2,1-9H3/q+1
InChIKeyPCQDGYMMKVMSRH-UHFFFAOYSA-N
XLogP12.25
TPSA51.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500871.98
LogP ≤ 512.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

(4E)-2-[(E)-[3,3-dimethyl-1-(3-methylbutyl)-5-(trifluoromethyl)indol-2-ylidene]methyl]-4-[[5-methoxy-3,3-dimethyl-1-(3-methylbutyl)indol-1-ium-2-yl]methylidene]-3-oxocyclobuten-1-olate
CID 140609787
3-benzyl-2-[3-[3-benzyl-3,5-dimethyl-1-[2-(4-propan-2-yloxyphenyl)ethyl]indol-2-ylidene]prop-1-enyl]-3-methyl-1-[2-(4-propan-2-yloxyphenyl)ethyl]-5-(trifluoromethyl)indol-1-ium
CID 76689766
(4E)-4-[[3,3-dimethyl-1-(3-methylbutyl)-4-nitroindol-1-ium-2-yl]methylidene]-2-[(Z)-[3,3-dimethyl-1-(3-methylbutyl)-4-(trifluoromethyl)indol-2-ylidene]methyl]-3-methoxycyclobut-2-en-1-one;2-[[3,3-dimethyl-1-(3-methylbutyl)-5-nitroindol-2-ylidene]methyl]-4-[[3,3-dimethyl-1-(3-methylbutyl)-4-(trifluoromethyl)indol-1-ium-2-yl]methylidene]-3-methoxycyclobut-2-en-1-one;2-[[3,3-dimethyl-1-(3-methylbutyl)-5-nitroindol-2-ylidene]methyl]-4-[[3,3-dimethyl-1-(3-methylbutyl)-5-(trifluoromethyl)indol-1-ium-2-yl]methylidene]-3-methoxycyclobut-2-en-1-one;3-methoxy-4-[(5-methoxy-3,3-dimethyl-1-propylindol-1-ium-2-yl)methylidene]-2-[(3,3,5-trimethyl-1-propylindol-2-ylidene)methyl]cyclobut-2-en-1-one
CID 159662363
(4E)-2-[(Z)-[1-benzyl-3,3-dimethyl-5-(trifluoromethyl)indol-2-ylidene]methyl]-4-[(1-benzyl-5-fluoro-3,3-dimethylindol-1-ium-2-yl)methylidene]-3-oxocyclobuten-1-olate
CID 140645188
(4E)-2-[(Z)-[1-benzyl-3,3-dimethyl-5-(trifluoromethyl)indol-2-ylidene]methyl]-4-[(1-benzyl-5-fluoro-3,3-dimethylindol-1-ium-2-yl)methylidene]-3-hydroxycyclobut-2-en-1-one
CID 90243031
2-[(5-chloro-3,3-dimethyl-1-octylindol-2-ylidene)methyl]-4-[(3,3-dimethyl-1-octyl-5-propan-2-yloxyindol-1-ium-2-yl)methylidene]-3-hydroxycyclobut-2-en-1-one
CID 123761277
2-[(4E,6E,8E,10E)-10-[3,3-dimethyl-1-[2-(4-propan-2-yloxyphenyl)ethyl]-5-(trifluoromethyl)indol-2-ylidene]-2-methyl-3-methylidenedeca-4,6,8-trien-2-yl]-N-[2-(4-propan-2-yloxyphenyl)ethyl]-4-(trifluoromethyl)aniline
CID 162605518
(4Z)-4-[[3,3-dimethyl-1-[2-(4-propan-2-yloxyphenyl)ethyl]indol-1-ium-2-yl]methylidene]-2-(1-methylindol-3-yl)-3-oxocyclobuten-1-olate
CID 140609810
2-[(5-butyl-3,3-dimethyl-1-octylindol-2-ylidene)methyl]-4-[(3,3-dimethyl-1-octylindol-1-ium-2-yl)methylidene]-3-oxocyclobuten-1-olate;2-[(5-tert-butyl-3,3-dimethyl-1-octylindol-2-ylidene)methyl]-4-[(1-dodecyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-3-oxocyclobuten-1-olate;4-[(5-chloro-1-decyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-3-oxo-2-[(3,3,5-trimethyl-1-octylindol-2-ylidene)methyl]cyclobuten-1-olate;4-[(3,3-dimethyl-1-octylindol-1-ium-2-yl)methylidene]-2-[(1-dodecyl-5-methoxy-3,3-dimethylindol-2-ylidene)methyl]-3-oxocyclobuten-1-olate
CID 158880843
4-[(3,3-dimethyl-1-octylindol-1-ium-2-yl)methylidene]-2-[(1-dodecyl-5-methoxy-3,3-dimethylindol-2-ylidene)methyl]-3-hydroxycyclobut-2-en-1-one
CID 123555043
(4Z)-4-[[3,3-dimethyl-1-[2-(4-propan-2-yloxyphenyl)ethyl]indol-1-ium-2-yl]methylidene]-3-hydroxy-2-(1-methylindol-3-yl)cyclobut-2-en-1-one
CID 137328365
(4E)-4-[[5-carboxy-3,3-dimethyl-1-(4,4,4-trifluorobutyl)indol-1-ium-2-yl]methylidene]-2-[(Z)-[5-carboxy-3,3-dimethyl-1-(4,4,4-trifluorobutyl)indol-2-ylidene]methyl]-3-oxocyclobuten-1-olate
CID 177385345

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[[3,3-dimethyl-1-[2-(4-propan-2-yloxyphenyl)ethyl]-5-(trifluoromethyl)indol-1-ium-2-yl]methylidene]-2-[(Z)-[3,3-dimethyl-1-[2-(4-propan-2-yloxyphenyl)ethyl]-5-(trifluoromethyl)indol-2-ylidene]methyl]-3-methoxycyclobut-2-en-1-one?
The IUPAC name of (4E)-4-[[3,3-dimethyl-1-[2-(4-propan-2-yloxyphenyl)ethyl]-5-(trifluoromethyl)indol-1-ium-2-yl]methylidene]-2-[(Z)-[3,3-dimethyl-1-[2-(4-propan-2-yloxyphenyl)ethyl]-5-(trifluoromethyl)indol-2-ylidene]methyl]-3-methoxycyclobut-2-en-1-one (CID 88859364) is (4E)-4-[[3,3-dimethyl-1-[2-(4-propan-2-yloxyphenyl)ethyl]-5-(trifluoromethyl)indol-1-ium-2-yl]methylidene]-2-[(Z)-[3,3-dimethyl-1-[2-(4-propan-2-yloxyphenyl)ethyl]-5-(trifluoromethyl)indol-2-ylidene]methyl]-3-methoxycyclobut-2-en-1-one.
What is the SMILES notation for (4E)-4-[[3,3-dimethyl-1-[2-(4-propan-2-yloxyphenyl)ethyl]-5-(trifluoromethyl)indol-1-ium-2-yl]methylidene]-2-[(Z)-[3,3-dimethyl-1-[2-(4-propan-2-yloxyphenyl)ethyl]-5-(trifluoromethyl)indol-2-ylidene]methyl]-3-methoxycyclobut-2-en-1-one?
The canonical SMILES for (4E)-4-[[3,3-dimethyl-1-[2-(4-propan-2-yloxyphenyl)ethyl]-5-(trifluoromethyl)indol-1-ium-2-yl]methylidene]-2-[(Z)-[3,3-dimethyl-1-[2-(4-propan-2-yloxyphenyl)ethyl]-5-(trifluoromethyl)indol-2-ylidene]methyl]-3-methoxycyclobut-2-en-1-one is COC1=C(/C=C2\N(CCc3ccc(OC(C)C)cc3)c3ccc(C(F)(F)F)cc3C2(C)C)C(=O)/C1=C/C1=[N+](CCc2ccc(OC(C)C)cc2)c2ccc(C(F)(F)F)cc2C1(C)C.
What is the InChIKey of (4E)-4-[[3,3-dimethyl-1-[2-(4-propan-2-yloxyphenyl)ethyl]-5-(trifluoromethyl)indol-1-ium-2-yl]methylidene]-2-[(Z)-[3,3-dimethyl-1-[2-(4-propan-2-yloxyphenyl)ethyl]-5-(trifluoromethyl)indol-2-ylidene]methyl]-3-methoxycyclobut-2-en-1-one?
The InChIKey is PCQDGYMMKVMSRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H53F6N2O4/c1-30(2)62-36-16-10-32(11-17-36)22-24-58-42-20-14-34(50(52,53)54)26-40(42)48(5,6)44(58)28-38-46(60)39(47(38)61-9)29-45-49(7,8)41-27-35(51(55,56)57)15-21-43(41)59(45)25-23-33-12-18-37(19-13-33)63-31(3)4/h10-21,26-31H,22-25H2,1-9H3/q+1.
What are the key properties of (4E)-4-[[3,3-dimethyl-1-[2-(4-propan-2-yloxyphenyl)ethyl]-5-(trifluoromethyl)indol-1-ium-2-yl]methylidene]-2-[(Z)-[3,3-dimethyl-1-[2-(4-propan-2-yloxyphenyl)ethyl]-5-(trifluoromethyl)indol-2-ylidene]methyl]-3-methoxycyclobut-2-en-1-one?
(4E)-4-[[3,3-dimethyl-1-[2-(4-propan-2-yloxyphenyl)ethyl]-5-(trifluoromethyl)indol-1-ium-2-yl]methylidene]-2-[(Z)-[3,3-dimethyl-1-[2-(4-propan-2-yloxyphenyl)ethyl]-5-(trifluoromethyl)indol-2-ylidene]methyl]-3-methoxycyclobut-2-en-1-one has a molecular weight of 871.98 g/mol, XLogP of 12.25, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[[3,3-dimethyl-1-[2-(4-propan-2-yloxyphenyl)ethyl]-5-(trifluoromethyl)indol-1-ium-2-yl]methylidene]-2-[(Z)-[3,3-dimethyl-1-[2-(4-propan-2-yloxyphenyl)ethyl]-5-(trifluoromethyl)indol-2-ylidene]methyl]-3-methoxycyclobut-2-en-1-one is sourced from PubChem (CID 88859364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).