(E)-N-[1-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-3-phenyl-N-(2-phenylethyl)prop-2-enamide

C35H33N3O2 — CID 46116304

IUPAC(E)-N-[1-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-3-phenyl-N-(2-phenylethyl)prop-2-enamide
SMILESCc1ccc(-n2c(C(C)N(CCc3ccccc3)C(=O)/C=C/c3ccccc3)nc3ccccc3c2=O)cc1C
InChIInChI=1S/C35H33N3O2/c1-25-18-20-30(24-26(25)2)38-34(36-32-17-11-10-16-31(32)35(38)40)27(3)37(23-22-29-14-8-5-9-15-29)33(39)21-19-28-12-6-4-7-13-28/h4-21,24,27H,22-23H2,1-3H3/b21-19+
InChIKeyVQYGVLWCLHXGJZ-XUTLUUPISA-N
MW527.67 g/mol
LogP6.85
Rot. Bonds8

About (E)-N-[1-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-3-phenyl-N-(2-phenylethyl)prop-2-enamide

(E)-N-[1-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-3-phenyl-N-(2-phenylethyl)prop-2-enamide (PubChem CID 46116304) has the molecular formula C35H33N3O2 and a molecular weight of 527.67 g/mol. Its IUPAC name is (E)-N-[1-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-3-phenyl-N-(2-phenylethyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[1-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-3-phenyl-N-(2-phenylethyl)prop-2-enamide
PubChem CID46116304
Molecular FormulaC35H33N3O2
Molecular Weight527.67 g/mol
Exact Mass527.26
IUPAC Name(E)-N-[1-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-3-phenyl-N-(2-phenylethyl)prop-2-enamide
SMILESCc1ccc(-n2c(C(C)N(CCc3ccccc3)C(=O)/C=C/c3ccccc3)nc3ccccc3c2=O)cc1C
InChIInChI=1S/C35H33N3O2/c1-25-18-20-30(24-26(25)2)38-34(36-32-17-11-10-16-31(32)35(38)40)27(3)37(23-22-29-14-8-5-9-15-29)33(39)21-19-28-12-6-4-7-13-28/h4-21,24,27H,22-23H2,1-3H3/b21-19+
InChIKeyVQYGVLWCLHXGJZ-XUTLUUPISA-N
XLogP6.85
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.67
LogP ≤ 56.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[1-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-3-phenyl-N-(2-phenylethyl)prop-2-enamide?
The IUPAC name of (E)-N-[1-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-3-phenyl-N-(2-phenylethyl)prop-2-enamide (CID 46116304) is (E)-N-[1-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-3-phenyl-N-(2-phenylethyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[1-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-3-phenyl-N-(2-phenylethyl)prop-2-enamide?
The canonical SMILES for (E)-N-[1-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-3-phenyl-N-(2-phenylethyl)prop-2-enamide is Cc1ccc(-n2c(C(C)N(CCc3ccccc3)C(=O)/C=C/c3ccccc3)nc3ccccc3c2=O)cc1C.
What is the InChIKey of (E)-N-[1-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-3-phenyl-N-(2-phenylethyl)prop-2-enamide?
The InChIKey is VQYGVLWCLHXGJZ-XUTLUUPISA-N. The full InChI is InChI=1S/C35H33N3O2/c1-25-18-20-30(24-26(25)2)38-34(36-32-17-11-10-16-31(32)35(38)40)27(3)37(23-22-29-14-8-5-9-15-29)33(39)21-19-28-12-6-4-7-13-28/h4-21,24,27H,22-23H2,1-3H3/b21-19+.
What are the key properties of (E)-N-[1-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-3-phenyl-N-(2-phenylethyl)prop-2-enamide?
(E)-N-[1-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-3-phenyl-N-(2-phenylethyl)prop-2-enamide has a molecular weight of 527.67 g/mol, XLogP of 6.85, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[1-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-3-phenyl-N-(2-phenylethyl)prop-2-enamide is sourced from PubChem (CID 46116304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).