8-[3-(diethylamino)-1-(4-methoxyphenyl)propyl]-5,7-dimethoxy-4-pentylchromen-2-one

C30H41NO5 — CID 16746401

IUPAC8-[3-(diethylamino)-1-(4-methoxyphenyl)propyl]-5,7-dimethoxy-4-pentylchromen-2-one
SMILESCCCCCc1cc(=O)oc2c(C(CCN(CC)CC)c3ccc(OC)cc3)c(OC)cc(OC)c12
InChIInChI=1S/C30H41NO5/c1-7-10-11-12-22-19-27(32)36-30-28(22)25(34-5)20-26(35-6)29(30)24(17-18-31(8-2)9-3)21-13-15-23(33-4)16-14-21/h13-16,19-20,24H,7-12,17-18H2,1-6H3
InChIKeyBNUZPBVFEWDFDK-UHFFFAOYSA-N
MW495.66 g/mol
LogP6.42
Rot. Bonds14

About 8-[3-(diethylamino)-1-(4-methoxyphenyl)propyl]-5,7-dimethoxy-4-pentylchromen-2-one

8-[3-(diethylamino)-1-(4-methoxyphenyl)propyl]-5,7-dimethoxy-4-pentylchromen-2-one (PubChem CID 16746401) has the molecular formula C30H41NO5 and a molecular weight of 495.66 g/mol. Its IUPAC name is 8-[3-(diethylamino)-1-(4-methoxyphenyl)propyl]-5,7-dimethoxy-4-pentylchromen-2-one.

Molecular Properties

Compound Name8-[3-(diethylamino)-1-(4-methoxyphenyl)propyl]-5,7-dimethoxy-4-pentylchromen-2-one
PubChem CID16746401
Molecular FormulaC30H41NO5
Molecular Weight495.66 g/mol
Exact Mass495.30
IUPAC Name8-[3-(diethylamino)-1-(4-methoxyphenyl)propyl]-5,7-dimethoxy-4-pentylchromen-2-one
SMILESCCCCCc1cc(=O)oc2c(C(CCN(CC)CC)c3ccc(OC)cc3)c(OC)cc(OC)c12
InChIInChI=1S/C30H41NO5/c1-7-10-11-12-22-19-27(32)36-30-28(22)25(34-5)20-26(35-6)29(30)24(17-18-31(8-2)9-3)21-13-15-23(33-4)16-14-21/h13-16,19-20,24H,7-12,17-18H2,1-6H3
InChIKeyBNUZPBVFEWDFDK-UHFFFAOYSA-N
XLogP6.42
TPSA61.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.66
LogP ≤ 56.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-[3-(diethylamino)-1-(4-methoxyphenyl)propyl]-5,7-dimethoxy-4-pentylchromen-2-one?
The IUPAC name of 8-[3-(diethylamino)-1-(4-methoxyphenyl)propyl]-5,7-dimethoxy-4-pentylchromen-2-one (CID 16746401) is 8-[3-(diethylamino)-1-(4-methoxyphenyl)propyl]-5,7-dimethoxy-4-pentylchromen-2-one.
What is the SMILES notation for 8-[3-(diethylamino)-1-(4-methoxyphenyl)propyl]-5,7-dimethoxy-4-pentylchromen-2-one?
The canonical SMILES for 8-[3-(diethylamino)-1-(4-methoxyphenyl)propyl]-5,7-dimethoxy-4-pentylchromen-2-one is CCCCCc1cc(=O)oc2c(C(CCN(CC)CC)c3ccc(OC)cc3)c(OC)cc(OC)c12.
What is the InChIKey of 8-[3-(diethylamino)-1-(4-methoxyphenyl)propyl]-5,7-dimethoxy-4-pentylchromen-2-one?
The InChIKey is BNUZPBVFEWDFDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41NO5/c1-7-10-11-12-22-19-27(32)36-30-28(22)25(34-5)20-26(35-6)29(30)24(17-18-31(8-2)9-3)21-13-15-23(33-4)16-14-21/h13-16,19-20,24H,7-12,17-18H2,1-6H3.
What are the key properties of 8-[3-(diethylamino)-1-(4-methoxyphenyl)propyl]-5,7-dimethoxy-4-pentylchromen-2-one?
8-[3-(diethylamino)-1-(4-methoxyphenyl)propyl]-5,7-dimethoxy-4-pentylchromen-2-one has a molecular weight of 495.66 g/mol, XLogP of 6.42, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[3-(diethylamino)-1-(4-methoxyphenyl)propyl]-5,7-dimethoxy-4-pentylchromen-2-one is sourced from PubChem (CID 16746401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).