1-[3-(3-chloro-4-methylphenyl)-3-(4-methoxyphenyl)benzo[f]chromen-6-yl]-3,4-dihydro-2H-quinoline

C36H30ClNO2 — CID 54255145

IUPAC1-[3-(3-chloro-4-methylphenyl)-3-(4-methoxyphenyl)benzo[f]chromen-6-yl]-3,4-dihydro-2H-quinoline
SMILESCOc1ccc(C2(c3ccc(C)c(Cl)c3)C=Cc3c(cc(N4CCCc5ccccc54)c4ccccc34)O2)cc1
InChIInChI=1S/C36H30ClNO2/c1-24-13-14-27(22-32(24)37)36(26-15-17-28(39-2)18-16-26)20-19-31-29-10-4-5-11-30(29)34(23-35(31)40-36)38-21-7-9-25-8-3-6-12-33(25)38/h3-6,8,10-20,22-23H,7,9,21H2,1-2H3
InChIKeyQZMSBUJUBWQPRJ-UHFFFAOYSA-N
MW544.09 g/mol
LogP9.24
Rot. Bonds4

About 1-[3-(3-chloro-4-methylphenyl)-3-(4-methoxyphenyl)benzo[f]chromen-6-yl]-3,4-dihydro-2H-quinoline

1-[3-(3-chloro-4-methylphenyl)-3-(4-methoxyphenyl)benzo[f]chromen-6-yl]-3,4-dihydro-2H-quinoline (PubChem CID 54255145) has the molecular formula C36H30ClNO2 and a molecular weight of 544.09 g/mol. Its IUPAC name is 1-[3-(3-chloro-4-methylphenyl)-3-(4-methoxyphenyl)benzo[f]chromen-6-yl]-3,4-dihydro-2H-quinoline.

Molecular Properties

Compound Name1-[3-(3-chloro-4-methylphenyl)-3-(4-methoxyphenyl)benzo[f]chromen-6-yl]-3,4-dihydro-2H-quinoline
PubChem CID54255145
Molecular FormulaC36H30ClNO2
Molecular Weight544.09 g/mol
Exact Mass543.20
IUPAC Name1-[3-(3-chloro-4-methylphenyl)-3-(4-methoxyphenyl)benzo[f]chromen-6-yl]-3,4-dihydro-2H-quinoline
SMILESCOc1ccc(C2(c3ccc(C)c(Cl)c3)C=Cc3c(cc(N4CCCc5ccccc54)c4ccccc34)O2)cc1
InChIInChI=1S/C36H30ClNO2/c1-24-13-14-27(22-32(24)37)36(26-15-17-28(39-2)18-16-26)20-19-31-29-10-4-5-11-30(29)34(23-35(31)40-36)38-21-7-9-25-8-3-6-12-33(25)38/h3-6,8,10-20,22-23H,7,9,21H2,1-2H3
InChIKeyQZMSBUJUBWQPRJ-UHFFFAOYSA-N
XLogP9.24
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.09
LogP ≤ 59.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(3-chloro-4-methylphenyl)-3-(4-methoxyphenyl)benzo[f]chromen-6-yl]-3,4-dihydro-2H-quinoline?
The IUPAC name of 1-[3-(3-chloro-4-methylphenyl)-3-(4-methoxyphenyl)benzo[f]chromen-6-yl]-3,4-dihydro-2H-quinoline (CID 54255145) is 1-[3-(3-chloro-4-methylphenyl)-3-(4-methoxyphenyl)benzo[f]chromen-6-yl]-3,4-dihydro-2H-quinoline.
What is the SMILES notation for 1-[3-(3-chloro-4-methylphenyl)-3-(4-methoxyphenyl)benzo[f]chromen-6-yl]-3,4-dihydro-2H-quinoline?
The canonical SMILES for 1-[3-(3-chloro-4-methylphenyl)-3-(4-methoxyphenyl)benzo[f]chromen-6-yl]-3,4-dihydro-2H-quinoline is COc1ccc(C2(c3ccc(C)c(Cl)c3)C=Cc3c(cc(N4CCCc5ccccc54)c4ccccc34)O2)cc1.
What is the InChIKey of 1-[3-(3-chloro-4-methylphenyl)-3-(4-methoxyphenyl)benzo[f]chromen-6-yl]-3,4-dihydro-2H-quinoline?
The InChIKey is QZMSBUJUBWQPRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H30ClNO2/c1-24-13-14-27(22-32(24)37)36(26-15-17-28(39-2)18-16-26)20-19-31-29-10-4-5-11-30(29)34(23-35(31)40-36)38-21-7-9-25-8-3-6-12-33(25)38/h3-6,8,10-20,22-23H,7,9,21H2,1-2H3.
What are the key properties of 1-[3-(3-chloro-4-methylphenyl)-3-(4-methoxyphenyl)benzo[f]chromen-6-yl]-3,4-dihydro-2H-quinoline?
1-[3-(3-chloro-4-methylphenyl)-3-(4-methoxyphenyl)benzo[f]chromen-6-yl]-3,4-dihydro-2H-quinoline has a molecular weight of 544.09 g/mol, XLogP of 9.24, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3-chloro-4-methylphenyl)-3-(4-methoxyphenyl)benzo[f]chromen-6-yl]-3,4-dihydro-2H-quinoline is sourced from PubChem (CID 54255145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).