3-[4-[4-(3-prop-2-enoyloxypropoxy)-N-(6,6,12,12-tetramethylindeno[2,1-h]fluoren-1-yl)anilino]phenoxy]propyl prop-2-enoate

C48H47NO6 — CID 135254008

IUPAC3-[4-[4-(3-prop-2-enoyloxypropoxy)-N-(6,6,12,12-tetramethylindeno[2,1-h]fluoren-1-yl)anilino]phenoxy]propyl prop-2-enoate
SMILESC=CC(=O)OCCCOc1ccc(N(c2ccc(OCCCOC(=O)C=C)cc2)c2cccc3c2C(C)(C)c2cc4c(cc2-3)C(C)(C)c2ccccc2-4)cc1
InChIInChI=1S/C48H47NO6/c1-7-44(50)54-28-12-26-52-34-22-18-32(19-23-34)49(33-20-24-35(25-21-33)53-27-13-29-55-45(51)8-2)43-17-11-15-37-39-31-41-38(30-42(39)48(5,6)46(37)43)36-14-9-10-16-40(36)47(41,3)4/h7-11,14-25,30-31H,1-2,12-13,26-29H2,3-6H3
InChIKeyFSPFLOSIZDMIAD-UHFFFAOYSA-N
MW733.90 g/mol
LogP10.77
Rot. Bonds15

About 3-[4-[4-(3-prop-2-enoyloxypropoxy)-N-(6,6,12,12-tetramethylindeno[2,1-h]fluoren-1-yl)anilino]phenoxy]propyl prop-2-enoate

3-[4-[4-(3-prop-2-enoyloxypropoxy)-N-(6,6,12,12-tetramethylindeno[2,1-h]fluoren-1-yl)anilino]phenoxy]propyl prop-2-enoate (PubChem CID 135254008) has the molecular formula C48H47NO6 and a molecular weight of 733.90 g/mol. Its IUPAC name is 3-[4-[4-(3-prop-2-enoyloxypropoxy)-N-(6,6,12,12-tetramethylindeno[2,1-h]fluoren-1-yl)anilino]phenoxy]propyl prop-2-enoate.

Molecular Properties

Compound Name3-[4-[4-(3-prop-2-enoyloxypropoxy)-N-(6,6,12,12-tetramethylindeno[2,1-h]fluoren-1-yl)anilino]phenoxy]propyl prop-2-enoate
PubChem CID135254008
Molecular FormulaC48H47NO6
Molecular Weight733.90 g/mol
Exact Mass733.34
IUPAC Name3-[4-[4-(3-prop-2-enoyloxypropoxy)-N-(6,6,12,12-tetramethylindeno[2,1-h]fluoren-1-yl)anilino]phenoxy]propyl prop-2-enoate
SMILESC=CC(=O)OCCCOc1ccc(N(c2ccc(OCCCOC(=O)C=C)cc2)c2cccc3c2C(C)(C)c2cc4c(cc2-3)C(C)(C)c2ccccc2-4)cc1
InChIInChI=1S/C48H47NO6/c1-7-44(50)54-28-12-26-52-34-22-18-32(19-23-34)49(33-20-24-35(25-21-33)53-27-13-29-55-45(51)8-2)43-17-11-15-37-39-31-41-38(30-42(39)48(5,6)46(37)43)36-14-9-10-16-40(36)47(41,3)4/h7-11,14-25,30-31H,1-2,12-13,26-29H2,3-6H3
InChIKeyFSPFLOSIZDMIAD-UHFFFAOYSA-N
XLogP10.77
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500733.90
LogP ≤ 510.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[(8,8,14,14,22,22-hexamethyl-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-5-yl)oxy]propyl prop-2-enoate
CID 146342157
3-[4-[N-[4-methyl-3-[4-(4-phenylphenyl)phenyl]phenyl]-4-(3-prop-2-enoyloxypropoxy)anilino]phenoxy]propyl prop-2-enoate
CID 135253996
2-[4-(N-(9,9-dimethylfluoren-2-yl)-3,4-dimethylanilino)phenyl]ethyl prop-2-enoate
CID 170007475
3-[4-(4-phenanthren-9-yl-N-[4-(3-prop-2-enoyloxypropoxy)phenyl]anilino)phenoxy]propyl prop-2-enoate
CID 135254020
3-[4-[N-(4-methyl-3-phenanthren-9-ylphenyl)-4-(3-prop-2-enoyloxypropoxy)anilino]phenoxy]propyl prop-2-enoate
CID 135253989
3-[4-[4-[4-(3-prop-2-enoyloxypropoxy)phenyl]phenyl]phenoxy]propyl prop-2-enoate
CID 158971258
[9,9-dimethyl-7-[3-[4-(6-prop-2-enoyloxyhexoxy)phenyl]propanoyloxy]fluoren-2-yl] 3-[4-(6-prop-2-enoyloxyhexoxy)phenyl]propanoate
CID 121311031
N-[4-(9,9-dimethylfluoren-1-yl)phenyl]-N-[4-(9,9-dimethylfluoren-2-yl)phenyl]-9,9-dimethylfluoren-1-amine
CID 170215738
3-[4-[10-(9,9-dimethylfluoren-2-yl)anthracen-9-yl]phenyl]propyl prop-2-enoate
CID 118652517
[4-[N-[9,9-dimethyl-7-[4-(prop-2-enoyloxymethyl)-N-[4-(prop-2-enoyloxymethyl)phenyl]anilino]fluoren-2-yl]-4-(prop-2-enoyloxymethyl)anilino]phenyl]methyl prop-2-enoate
CID 58385641
2-[4-[7-[4-(2-prop-2-enoyloxyethoxy)phenyl]benzo[a]phenalen-7-yl]phenoxy]ethyl prop-2-enoate
CID 118230473
1-[4-[N-(9,9-dimethylfluoren-2-yl)-4-(1-prop-2-enoyloxyethyl)anilino]phenyl]ethyl prop-2-enoate
CID 89094804

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-(3-prop-2-enoyloxypropoxy)-N-(6,6,12,12-tetramethylindeno[2,1-h]fluoren-1-yl)anilino]phenoxy]propyl prop-2-enoate?
The IUPAC name of 3-[4-[4-(3-prop-2-enoyloxypropoxy)-N-(6,6,12,12-tetramethylindeno[2,1-h]fluoren-1-yl)anilino]phenoxy]propyl prop-2-enoate (CID 135254008) is 3-[4-[4-(3-prop-2-enoyloxypropoxy)-N-(6,6,12,12-tetramethylindeno[2,1-h]fluoren-1-yl)anilino]phenoxy]propyl prop-2-enoate.
What is the SMILES notation for 3-[4-[4-(3-prop-2-enoyloxypropoxy)-N-(6,6,12,12-tetramethylindeno[2,1-h]fluoren-1-yl)anilino]phenoxy]propyl prop-2-enoate?
The canonical SMILES for 3-[4-[4-(3-prop-2-enoyloxypropoxy)-N-(6,6,12,12-tetramethylindeno[2,1-h]fluoren-1-yl)anilino]phenoxy]propyl prop-2-enoate is C=CC(=O)OCCCOc1ccc(N(c2ccc(OCCCOC(=O)C=C)cc2)c2cccc3c2C(C)(C)c2cc4c(cc2-3)C(C)(C)c2ccccc2-4)cc1.
What is the InChIKey of 3-[4-[4-(3-prop-2-enoyloxypropoxy)-N-(6,6,12,12-tetramethylindeno[2,1-h]fluoren-1-yl)anilino]phenoxy]propyl prop-2-enoate?
The InChIKey is FSPFLOSIZDMIAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H47NO6/c1-7-44(50)54-28-12-26-52-34-22-18-32(19-23-34)49(33-20-24-35(25-21-33)53-27-13-29-55-45(51)8-2)43-17-11-15-37-39-31-41-38(30-42(39)48(5,6)46(37)43)36-14-9-10-16-40(36)47(41,3)4/h7-11,14-25,30-31H,1-2,12-13,26-29H2,3-6H3.
What are the key properties of 3-[4-[4-(3-prop-2-enoyloxypropoxy)-N-(6,6,12,12-tetramethylindeno[2,1-h]fluoren-1-yl)anilino]phenoxy]propyl prop-2-enoate?
3-[4-[4-(3-prop-2-enoyloxypropoxy)-N-(6,6,12,12-tetramethylindeno[2,1-h]fluoren-1-yl)anilino]phenoxy]propyl prop-2-enoate has a molecular weight of 733.90 g/mol, XLogP of 10.77, 15 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-(3-prop-2-enoyloxypropoxy)-N-(6,6,12,12-tetramethylindeno[2,1-h]fluoren-1-yl)anilino]phenoxy]propyl prop-2-enoate is sourced from PubChem (CID 135254008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).