4-[(Z)-4-chrysen-1-ylbut-1-enyl]-7-methoxychromen-2-one

C32H24O3 — CID 144983859

IUPAC4-[(Z)-4-chrysen-1-ylbut-1-enyl]-7-methoxychromen-2-one
SMILESCOc1ccc2c(/C=C\CCc3cccc4c3ccc3c5ccccc5ccc43)cc(=O)oc2c1
InChIInChI=1S/C32H24O3/c1-34-24-14-16-27-23(19-32(33)35-31(27)20-24)9-3-2-7-21-10-6-12-28-26(21)17-18-29-25-11-5-4-8-22(25)13-15-30(28)29/h3-6,8-20H,2,7H2,1H3/b9-3-
InChIKeyRXYXGHDIIHFWPV-OQFOIZHKSA-N
MW456.54 g/mol
LogP7.91
Rot. Bonds5

About 4-[(Z)-4-chrysen-1-ylbut-1-enyl]-7-methoxychromen-2-one

4-[(Z)-4-chrysen-1-ylbut-1-enyl]-7-methoxychromen-2-one (PubChem CID 144983859) has the molecular formula C32H24O3 and a molecular weight of 456.54 g/mol. Its IUPAC name is 4-[(Z)-4-chrysen-1-ylbut-1-enyl]-7-methoxychromen-2-one.

Molecular Properties

Compound Name4-[(Z)-4-chrysen-1-ylbut-1-enyl]-7-methoxychromen-2-one
PubChem CID144983859
Molecular FormulaC32H24O3
Molecular Weight456.54 g/mol
Exact Mass456.17
IUPAC Name4-[(Z)-4-chrysen-1-ylbut-1-enyl]-7-methoxychromen-2-one
SMILESCOc1ccc2c(/C=C\CCc3cccc4c3ccc3c5ccccc5ccc43)cc(=O)oc2c1
InChIInChI=1S/C32H24O3/c1-34-24-14-16-27-23(19-32(33)35-31(27)20-24)9-3-2-7-21-10-6-12-28-26(21)17-18-29-25-11-5-4-8-22(25)13-15-30(28)29/h3-6,8-20H,2,7H2,1H3/b9-3-
InChIKeyRXYXGHDIIHFWPV-OQFOIZHKSA-N
XLogP7.91
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.54
LogP ≤ 57.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(5Z,6E)-5,6-di(ethylidene)-4-[(Z)-4-naphthalen-1-ylbut-1-enyl]pyran-2-one
CID 144983848
7-methoxy-4-oxapentacyclo[12.8.0.02,11.05,10.015,20]docosa-1(14),2(11),5(10),6,8,12,15,17,19,21-decaen-3-one
CID 118617487
4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]-7-methoxychromen-2-one
CID 46845156
8-methoxynaphtho[1,2-c]chromen-5-one
CID 118617567
4-[(E)-2-(2,5-dimethoxyphenyl)ethenyl]benzo[h]chromen-2-one
CID 155523051
7-methoxy-4-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]chromen-2-one
CID 46887465
7-methoxy-4-[[methyl(2-phenylethyl)amino]methyl]chromen-2-one
CID 11151459
7-methoxy-4-[[(6-methoxynaphthalen-2-yl)methyl-methylamino]methyl]chromen-2-one
CID 9054180
4-[(E)-2-(4-methoxyphenyl)ethenyl]-7-methylchromen-2-one
CID 15092135
5-methoxy-2-phenanthren-1-ylbenzaldehyde
CID 101454325
[2-oxo-4-(2-phenylethenyl)chromen-7-yl] acetate
CID 91605993
7-methoxy-4-[[(3-methoxyphenyl)methyl-methylamino]methyl]chromen-2-one
CID 2690617

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-4-chrysen-1-ylbut-1-enyl]-7-methoxychromen-2-one?
The IUPAC name of 4-[(Z)-4-chrysen-1-ylbut-1-enyl]-7-methoxychromen-2-one (CID 144983859) is 4-[(Z)-4-chrysen-1-ylbut-1-enyl]-7-methoxychromen-2-one.
What is the SMILES notation for 4-[(Z)-4-chrysen-1-ylbut-1-enyl]-7-methoxychromen-2-one?
The canonical SMILES for 4-[(Z)-4-chrysen-1-ylbut-1-enyl]-7-methoxychromen-2-one is COc1ccc2c(/C=C\CCc3cccc4c3ccc3c5ccccc5ccc43)cc(=O)oc2c1.
What is the InChIKey of 4-[(Z)-4-chrysen-1-ylbut-1-enyl]-7-methoxychromen-2-one?
The InChIKey is RXYXGHDIIHFWPV-OQFOIZHKSA-N. The full InChI is InChI=1S/C32H24O3/c1-34-24-14-16-27-23(19-32(33)35-31(27)20-24)9-3-2-7-21-10-6-12-28-26(21)17-18-29-25-11-5-4-8-22(25)13-15-30(28)29/h3-6,8-20H,2,7H2,1H3/b9-3-.
What are the key properties of 4-[(Z)-4-chrysen-1-ylbut-1-enyl]-7-methoxychromen-2-one?
4-[(Z)-4-chrysen-1-ylbut-1-enyl]-7-methoxychromen-2-one has a molecular weight of 456.54 g/mol, XLogP of 7.91, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-4-chrysen-1-ylbut-1-enyl]-7-methoxychromen-2-one is sourced from PubChem (CID 144983859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).