6-[4-[(cyclohexylamino)methyl]phenyl]-5,7-dimethyl-4-phenylchromen-2-one

C30H31NO2 — CID 72545237

IUPAC6-[4-[(cyclohexylamino)methyl]phenyl]-5,7-dimethyl-4-phenylchromen-2-one
SMILESCc1cc2oc(=O)cc(-c3ccccc3)c2c(C)c1-c1ccc(CNC2CCCCC2)cc1
InChIInChI=1S/C30H31NO2/c1-20-17-27-30(26(18-28(32)33-27)23-9-5-3-6-10-23)21(2)29(20)24-15-13-22(14-16-24)19-31-25-11-7-4-8-12-25/h3,5-6,9-10,13-18,25,31H,4,7-8,11-12,19H2,1-2H3
InChIKeyIIEKXSBTLYVEPW-UHFFFAOYSA-N
MW437.58 g/mol
LogP7.17
Rot. Bonds5

About 6-[4-[(cyclohexylamino)methyl]phenyl]-5,7-dimethyl-4-phenylchromen-2-one

6-[4-[(cyclohexylamino)methyl]phenyl]-5,7-dimethyl-4-phenylchromen-2-one (PubChem CID 72545237) has the molecular formula C30H31NO2 and a molecular weight of 437.58 g/mol. Its IUPAC name is 6-[4-[(cyclohexylamino)methyl]phenyl]-5,7-dimethyl-4-phenylchromen-2-one.

Molecular Properties

Compound Name6-[4-[(cyclohexylamino)methyl]phenyl]-5,7-dimethyl-4-phenylchromen-2-one
PubChem CID72545237
Molecular FormulaC30H31NO2
Molecular Weight437.58 g/mol
Exact Mass437.24
IUPAC Name6-[4-[(cyclohexylamino)methyl]phenyl]-5,7-dimethyl-4-phenylchromen-2-one
SMILESCc1cc2oc(=O)cc(-c3ccccc3)c2c(C)c1-c1ccc(CNC2CCCCC2)cc1
InChIInChI=1S/C30H31NO2/c1-20-17-27-30(26(18-28(32)33-27)23-9-5-3-6-10-23)21(2)29(20)24-15-13-22(14-16-24)19-31-25-11-7-4-8-12-25/h3,5-6,9-10,13-18,25,31H,4,7-8,11-12,19H2,1-2H3
InChIKeyIIEKXSBTLYVEPW-UHFFFAOYSA-N
XLogP7.17
TPSA42.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.58
LogP ≤ 57.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[(cyclohexylamino)methyl]phenyl]-5,7-dimethyl-4-phenylchromen-2-one?
The IUPAC name of 6-[4-[(cyclohexylamino)methyl]phenyl]-5,7-dimethyl-4-phenylchromen-2-one (CID 72545237) is 6-[4-[(cyclohexylamino)methyl]phenyl]-5,7-dimethyl-4-phenylchromen-2-one.
What is the SMILES notation for 6-[4-[(cyclohexylamino)methyl]phenyl]-5,7-dimethyl-4-phenylchromen-2-one?
The canonical SMILES for 6-[4-[(cyclohexylamino)methyl]phenyl]-5,7-dimethyl-4-phenylchromen-2-one is Cc1cc2oc(=O)cc(-c3ccccc3)c2c(C)c1-c1ccc(CNC2CCCCC2)cc1.
What is the InChIKey of 6-[4-[(cyclohexylamino)methyl]phenyl]-5,7-dimethyl-4-phenylchromen-2-one?
The InChIKey is IIEKXSBTLYVEPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31NO2/c1-20-17-27-30(26(18-28(32)33-27)23-9-5-3-6-10-23)21(2)29(20)24-15-13-22(14-16-24)19-31-25-11-7-4-8-12-25/h3,5-6,9-10,13-18,25,31H,4,7-8,11-12,19H2,1-2H3.
What are the key properties of 6-[4-[(cyclohexylamino)methyl]phenyl]-5,7-dimethyl-4-phenylchromen-2-one?
6-[4-[(cyclohexylamino)methyl]phenyl]-5,7-dimethyl-4-phenylchromen-2-one has a molecular weight of 437.58 g/mol, XLogP of 7.17, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[(cyclohexylamino)methyl]phenyl]-5,7-dimethyl-4-phenylchromen-2-one is sourced from PubChem (CID 72545237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).