7-[3-(4-benzhydryloxypiperidin-1-yl)propoxy]-4-methyl-8-prop-2-enylchromen-2-one

C34H37NO4 — CID 19753208

IUPAC7-[3-(4-benzhydryloxypiperidin-1-yl)propoxy]-4-methyl-8-prop-2-enylchromen-2-one
SMILESC=CCc1c(OCCCN2CCC(OC(c3ccccc3)c3ccccc3)CC2)ccc2c(C)cc(=O)oc12
InChIInChI=1S/C34H37NO4/c1-3-11-30-31(17-16-29-25(2)24-32(36)39-34(29)30)37-23-10-20-35-21-18-28(19-22-35)38-33(26-12-6-4-7-13-26)27-14-8-5-9-15-27/h3-9,12-17,24,28,33H,1,10-11,18-23H2,2H3
InChIKeyVEZLVMQDSKQCAG-UHFFFAOYSA-N
MW523.67 g/mol
LogP6.87
Rot. Bonds11

About 7-[3-(4-benzhydryloxypiperidin-1-yl)propoxy]-4-methyl-8-prop-2-enylchromen-2-one

7-[3-(4-benzhydryloxypiperidin-1-yl)propoxy]-4-methyl-8-prop-2-enylchromen-2-one (PubChem CID 19753208) has the molecular formula C34H37NO4 and a molecular weight of 523.67 g/mol. Its IUPAC name is 7-[3-(4-benzhydryloxypiperidin-1-yl)propoxy]-4-methyl-8-prop-2-enylchromen-2-one.

Molecular Properties

Compound Name7-[3-(4-benzhydryloxypiperidin-1-yl)propoxy]-4-methyl-8-prop-2-enylchromen-2-one
PubChem CID19753208
Molecular FormulaC34H37NO4
Molecular Weight523.67 g/mol
Exact Mass523.27
IUPAC Name7-[3-(4-benzhydryloxypiperidin-1-yl)propoxy]-4-methyl-8-prop-2-enylchromen-2-one
SMILESC=CCc1c(OCCCN2CCC(OC(c3ccccc3)c3ccccc3)CC2)ccc2c(C)cc(=O)oc12
InChIInChI=1S/C34H37NO4/c1-3-11-30-31(17-16-29-25(2)24-32(36)39-34(29)30)37-23-10-20-35-21-18-28(19-22-35)38-33(26-12-6-4-7-13-26)27-14-8-5-9-15-27/h3-9,12-17,24,28,33H,1,10-11,18-23H2,2H3
InChIKeyVEZLVMQDSKQCAG-UHFFFAOYSA-N
XLogP6.87
TPSA51.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.67
LogP ≤ 56.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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CID 9912639
1-[2-[4-[(19R)-5,15-dimethoxy-8,18-dioxatetracyclo[9.8.0.02,7.012,17]nonadeca-1(11),2(7),3,5,12(17),13,15-heptaen-19-yl]phenoxy]ethyl]piperidine
CID 10029432
7-Hydroxy-3-phenyl-4-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]chromen-2-one
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rac-Acolbifene
CID 9804157
3-(4-hydroxyphenyl)-2-[4-(2-piperidin-1-ylethoxy)phenyl]-2H-chromen-7-ol
CID 9889626
3-(3-methoxyphenoxy)-N,N-dimethyl-3-(4-(3-(piperidin-1-yl)propoxy)phenyl)propan-1-amine
CID 24947573
2H-1-Benzopyran-2-one, 4-methyl-7-(2-(1-piperidinyl)ethoxy)-
CID 915272
4-Methyl-5,7-bis(2-(4-morpholinyl)ethoxy)-2H-1-benzopyran-2-one
CID 65686
7-[(1-benzylpiperidin-3-yl)methoxy]-3,4-dimethyl-2H-chromen-2-one
CID 155535905
3-{3-[(Benzylmethylamino)methyl]phenyl}-7-methoxychromen-2-one
CID 44427468

Frequently Asked Questions

What is the IUPAC name of 7-[3-(4-benzhydryloxypiperidin-1-yl)propoxy]-4-methyl-8-prop-2-enylchromen-2-one?
The IUPAC name of 7-[3-(4-benzhydryloxypiperidin-1-yl)propoxy]-4-methyl-8-prop-2-enylchromen-2-one (CID 19753208) is 7-[3-(4-benzhydryloxypiperidin-1-yl)propoxy]-4-methyl-8-prop-2-enylchromen-2-one.
What is the SMILES notation for 7-[3-(4-benzhydryloxypiperidin-1-yl)propoxy]-4-methyl-8-prop-2-enylchromen-2-one?
The canonical SMILES for 7-[3-(4-benzhydryloxypiperidin-1-yl)propoxy]-4-methyl-8-prop-2-enylchromen-2-one is C=CCc1c(OCCCN2CCC(OC(c3ccccc3)c3ccccc3)CC2)ccc2c(C)cc(=O)oc12.
What is the InChIKey of 7-[3-(4-benzhydryloxypiperidin-1-yl)propoxy]-4-methyl-8-prop-2-enylchromen-2-one?
The InChIKey is VEZLVMQDSKQCAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37NO4/c1-3-11-30-31(17-16-29-25(2)24-32(36)39-34(29)30)37-23-10-20-35-21-18-28(19-22-35)38-33(26-12-6-4-7-13-26)27-14-8-5-9-15-27/h3-9,12-17,24,28,33H,1,10-11,18-23H2,2H3.
What are the key properties of 7-[3-(4-benzhydryloxypiperidin-1-yl)propoxy]-4-methyl-8-prop-2-enylchromen-2-one?
7-[3-(4-benzhydryloxypiperidin-1-yl)propoxy]-4-methyl-8-prop-2-enylchromen-2-one has a molecular weight of 523.67 g/mol, XLogP of 6.87, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-(4-benzhydryloxypiperidin-1-yl)propoxy]-4-methyl-8-prop-2-enylchromen-2-one is sourced from PubChem (CID 19753208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).