6-[(E)-3-(4-methylphenyl)-3-oxoprop-1-enyl]-3-(piperidine-1-carbonyl)benzo[h]chromen-2-one

C29H25NO4 — CID 57399477

IUPAC6-[(E)-3-(4-methylphenyl)-3-oxoprop-1-enyl]-3-(piperidine-1-carbonyl)benzo[h]chromen-2-one
SMILESCc1ccc(C(=O)/C=C/c2cc3cc(C(=O)N4CCCCC4)c(=O)oc3c3ccccc23)cc1
InChIInChI=1S/C29H25NO4/c1-19-9-11-20(12-10-19)26(31)14-13-21-17-22-18-25(28(32)30-15-5-2-6-16-30)29(33)34-27(22)24-8-4-3-7-23(21)24/h3-4,7-14,17-18H,2,5-6,15-16H2,1H3/b14-13+
InChIKeyJPOBDDWRDCFLEA-BUHFOSPRSA-N
MW451.52 g/mol
LogP5.78
Rot. Bonds4

About 6-[(E)-3-(4-methylphenyl)-3-oxoprop-1-enyl]-3-(piperidine-1-carbonyl)benzo[h]chromen-2-one

6-[(E)-3-(4-methylphenyl)-3-oxoprop-1-enyl]-3-(piperidine-1-carbonyl)benzo[h]chromen-2-one (PubChem CID 57399477) has the molecular formula C29H25NO4 and a molecular weight of 451.52 g/mol. Its IUPAC name is 6-[(E)-3-(4-methylphenyl)-3-oxoprop-1-enyl]-3-(piperidine-1-carbonyl)benzo[h]chromen-2-one.

Molecular Properties

Compound Name6-[(E)-3-(4-methylphenyl)-3-oxoprop-1-enyl]-3-(piperidine-1-carbonyl)benzo[h]chromen-2-one
PubChem CID57399477
Molecular FormulaC29H25NO4
Molecular Weight451.52 g/mol
Exact Mass451.18
IUPAC Name6-[(E)-3-(4-methylphenyl)-3-oxoprop-1-enyl]-3-(piperidine-1-carbonyl)benzo[h]chromen-2-one
SMILESCc1ccc(C(=O)/C=C/c2cc3cc(C(=O)N4CCCCC4)c(=O)oc3c3ccccc23)cc1
InChIInChI=1S/C29H25NO4/c1-19-9-11-20(12-10-19)26(31)14-13-21-17-22-18-25(28(32)30-15-5-2-6-16-30)29(33)34-27(22)24-8-4-3-7-23(21)24/h3-4,7-14,17-18H,2,5-6,15-16H2,1H3/b14-13+
InChIKeyJPOBDDWRDCFLEA-BUHFOSPRSA-N
XLogP5.78
TPSA67.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.52
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[(E)-3-(4-methylphenyl)-3-oxoprop-1-enyl]-3-(piperidine-1-carbonyl)benzo[h]chromen-2-one?
The IUPAC name of 6-[(E)-3-(4-methylphenyl)-3-oxoprop-1-enyl]-3-(piperidine-1-carbonyl)benzo[h]chromen-2-one (CID 57399477) is 6-[(E)-3-(4-methylphenyl)-3-oxoprop-1-enyl]-3-(piperidine-1-carbonyl)benzo[h]chromen-2-one.
What is the SMILES notation for 6-[(E)-3-(4-methylphenyl)-3-oxoprop-1-enyl]-3-(piperidine-1-carbonyl)benzo[h]chromen-2-one?
The canonical SMILES for 6-[(E)-3-(4-methylphenyl)-3-oxoprop-1-enyl]-3-(piperidine-1-carbonyl)benzo[h]chromen-2-one is Cc1ccc(C(=O)/C=C/c2cc3cc(C(=O)N4CCCCC4)c(=O)oc3c3ccccc23)cc1.
What is the InChIKey of 6-[(E)-3-(4-methylphenyl)-3-oxoprop-1-enyl]-3-(piperidine-1-carbonyl)benzo[h]chromen-2-one?
The InChIKey is JPOBDDWRDCFLEA-BUHFOSPRSA-N. The full InChI is InChI=1S/C29H25NO4/c1-19-9-11-20(12-10-19)26(31)14-13-21-17-22-18-25(28(32)30-15-5-2-6-16-30)29(33)34-27(22)24-8-4-3-7-23(21)24/h3-4,7-14,17-18H,2,5-6,15-16H2,1H3/b14-13+.
What are the key properties of 6-[(E)-3-(4-methylphenyl)-3-oxoprop-1-enyl]-3-(piperidine-1-carbonyl)benzo[h]chromen-2-one?
6-[(E)-3-(4-methylphenyl)-3-oxoprop-1-enyl]-3-(piperidine-1-carbonyl)benzo[h]chromen-2-one has a molecular weight of 451.52 g/mol, XLogP of 5.78, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(E)-3-(4-methylphenyl)-3-oxoprop-1-enyl]-3-(piperidine-1-carbonyl)benzo[h]chromen-2-one is sourced from PubChem (CID 57399477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).