2-[2-(4-methoxyphenyl)ethenyl]-3-[4-[3-(4-methoxyphenyl)prop-2-enoyl]phenyl]quinazolin-4-one

C33H26N2O4 — CID 71960265

IUPAC2-[2-(4-methoxyphenyl)ethenyl]-3-[4-[3-(4-methoxyphenyl)prop-2-enoyl]phenyl]quinazolin-4-one
SMILESCOc1ccc(C=CC(=O)c2ccc(-n3c(C=Cc4ccc(OC)cc4)nc4ccccc4c3=O)cc2)cc1
InChIInChI=1S/C33H26N2O4/c1-38-27-17-7-23(8-18-27)11-21-31(36)25-13-15-26(16-14-25)35-32(22-12-24-9-19-28(39-2)20-10-24)34-30-6-4-3-5-29(30)33(35)37/h3-22H,1-2H3
InChIKeyCNFUTCDNZGSTED-UHFFFAOYSA-N
MW514.58 g/mol
LogP6.47
Rot. Bonds8

About 2-[2-(4-methoxyphenyl)ethenyl]-3-[4-[3-(4-methoxyphenyl)prop-2-enoyl]phenyl]quinazolin-4-one

2-[2-(4-methoxyphenyl)ethenyl]-3-[4-[3-(4-methoxyphenyl)prop-2-enoyl]phenyl]quinazolin-4-one (PubChem CID 71960265) has the molecular formula C33H26N2O4 and a molecular weight of 514.58 g/mol. Its IUPAC name is 2-[2-(4-methoxyphenyl)ethenyl]-3-[4-[3-(4-methoxyphenyl)prop-2-enoyl]phenyl]quinazolin-4-one.

Molecular Properties

Compound Name2-[2-(4-methoxyphenyl)ethenyl]-3-[4-[3-(4-methoxyphenyl)prop-2-enoyl]phenyl]quinazolin-4-one
PubChem CID71960265
Molecular FormulaC33H26N2O4
Molecular Weight514.58 g/mol
Exact Mass514.19
IUPAC Name2-[2-(4-methoxyphenyl)ethenyl]-3-[4-[3-(4-methoxyphenyl)prop-2-enoyl]phenyl]quinazolin-4-one
SMILESCOc1ccc(C=CC(=O)c2ccc(-n3c(C=Cc4ccc(OC)cc4)nc4ccccc4c3=O)cc2)cc1
InChIInChI=1S/C33H26N2O4/c1-38-27-17-7-23(8-18-27)11-21-31(36)25-13-15-26(16-14-25)35-32(22-12-24-9-19-28(39-2)20-10-24)34-30-6-4-3-5-29(30)33(35)37/h3-22H,1-2H3
InChIKeyCNFUTCDNZGSTED-UHFFFAOYSA-N
XLogP6.47
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.58
LogP ≤ 56.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(4-methoxyphenyl)-2-[(E)-2-phenylethenyl]quinazolin-4-one
CID 5336410
2-[(E)-2-(4-methoxyphenyl)ethenyl]-3-(4-methylphenyl)quinazolin-4-one
CID 5379493
3-[4-[(4-chlorophenyl)methylideneamino]phenyl]-2-[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]quinazolin-4-one
CID 10052375
4-[2-[(Z)-2-(4-hydroxyphenyl)ethenyl]-4-oxoquinazolin-3-yl]benzoic acid
CID 135419107
2-[(Z)-2-(2,5-dimethoxyphenyl)ethenyl]-3-(4-methoxyphenyl)quinazolin-4-one
CID 92967429
methyl 4-[2-[2-(3,4-difluorophenyl)ethenyl]-4-oxoquinazolin-3-yl]benzoate
CID 6616536
2-[2-(4-methoxyphenyl)ethenyl]-3-phenylpyrido[2,3-h]quinazolin-4-one
CID 90967896
2-[(Z)-2-(4-fluorophenyl)ethenyl]-3-(4-hydroxyphenyl)quinazolin-4-one
CID 92955316
(E)-1-(4-methoxyphenyl)-3-[4-(triazirin-1-yl)phenyl]prop-2-en-1-one
CID 6000631
2-[2-(2-hydroxyphenyl)ethenyl]-3-(3-methoxyphenyl)quinazolin-4-one
CID 632826
2-[2-(4-hydroxyphenyl)ethenyl]-3-naphthalen-2-ylquinazolin-4-one
CID 3776041
(E)-N-[(Z)-[4-[4-oxo-2-[(E)-2-phenylethenyl]quinazolin-3-yl]phenyl]methylideneamino]-3-phenylprop-2-enamide
CID 6449263

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-methoxyphenyl)ethenyl]-3-[4-[3-(4-methoxyphenyl)prop-2-enoyl]phenyl]quinazolin-4-one?
The IUPAC name of 2-[2-(4-methoxyphenyl)ethenyl]-3-[4-[3-(4-methoxyphenyl)prop-2-enoyl]phenyl]quinazolin-4-one (CID 71960265) is 2-[2-(4-methoxyphenyl)ethenyl]-3-[4-[3-(4-methoxyphenyl)prop-2-enoyl]phenyl]quinazolin-4-one.
What is the SMILES notation for 2-[2-(4-methoxyphenyl)ethenyl]-3-[4-[3-(4-methoxyphenyl)prop-2-enoyl]phenyl]quinazolin-4-one?
The canonical SMILES for 2-[2-(4-methoxyphenyl)ethenyl]-3-[4-[3-(4-methoxyphenyl)prop-2-enoyl]phenyl]quinazolin-4-one is COc1ccc(C=CC(=O)c2ccc(-n3c(C=Cc4ccc(OC)cc4)nc4ccccc4c3=O)cc2)cc1.
What is the InChIKey of 2-[2-(4-methoxyphenyl)ethenyl]-3-[4-[3-(4-methoxyphenyl)prop-2-enoyl]phenyl]quinazolin-4-one?
The InChIKey is CNFUTCDNZGSTED-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H26N2O4/c1-38-27-17-7-23(8-18-27)11-21-31(36)25-13-15-26(16-14-25)35-32(22-12-24-9-19-28(39-2)20-10-24)34-30-6-4-3-5-29(30)33(35)37/h3-22H,1-2H3.
What are the key properties of 2-[2-(4-methoxyphenyl)ethenyl]-3-[4-[3-(4-methoxyphenyl)prop-2-enoyl]phenyl]quinazolin-4-one?
2-[2-(4-methoxyphenyl)ethenyl]-3-[4-[3-(4-methoxyphenyl)prop-2-enoyl]phenyl]quinazolin-4-one has a molecular weight of 514.58 g/mol, XLogP of 6.47, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-methoxyphenyl)ethenyl]-3-[4-[3-(4-methoxyphenyl)prop-2-enoyl]phenyl]quinazolin-4-one is sourced from PubChem (CID 71960265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).