(E)-3-(3-methoxyphenyl)-1-[4-[(2-phenylquinazolin-4-yl)amino]phenyl]prop-2-en-1-one

C30H23N3O2 — CID 127044910

IUPAC(E)-3-(3-methoxyphenyl)-1-[4-[(2-phenylquinazolin-4-yl)amino]phenyl]prop-2-en-1-one
SMILESCOc1cccc(/C=C/C(=O)c2ccc(Nc3nc(-c4ccccc4)nc4ccccc34)cc2)c1
InChIInChI=1S/C30H23N3O2/c1-35-25-11-7-8-21(20-25)14-19-28(34)22-15-17-24(18-16-22)31-30-26-12-5-6-13-27(26)32-29(33-30)23-9-3-2-4-10-23/h2-20H,1H3,(H,31,32,33)/b19-14+
InChIKeyBXXMOZUVOUKJNT-XMHGGMMESA-N
MW457.53 g/mol
LogP6.95
Rot. Bonds7

About (E)-3-(3-methoxyphenyl)-1-[4-[(2-phenylquinazolin-4-yl)amino]phenyl]prop-2-en-1-one

(E)-3-(3-methoxyphenyl)-1-[4-[(2-phenylquinazolin-4-yl)amino]phenyl]prop-2-en-1-one (PubChem CID 127044910) has the molecular formula C30H23N3O2 and a molecular weight of 457.53 g/mol. Its IUPAC name is (E)-3-(3-methoxyphenyl)-1-[4-[(2-phenylquinazolin-4-yl)amino]phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(3-methoxyphenyl)-1-[4-[(2-phenylquinazolin-4-yl)amino]phenyl]prop-2-en-1-one
PubChem CID127044910
Molecular FormulaC30H23N3O2
Molecular Weight457.53 g/mol
Exact Mass457.18
IUPAC Name(E)-3-(3-methoxyphenyl)-1-[4-[(2-phenylquinazolin-4-yl)amino]phenyl]prop-2-en-1-one
SMILESCOc1cccc(/C=C/C(=O)c2ccc(Nc3nc(-c4ccccc4)nc4ccccc34)cc2)c1
InChIInChI=1S/C30H23N3O2/c1-35-25-11-7-8-21(20-25)14-19-28(34)22-15-17-24(18-16-22)31-30-26-12-5-6-13-27(26)32-29(33-30)23-9-3-2-4-10-23/h2-20H,1H3,(H,31,32,33)/b19-14+
InChIKeyBXXMOZUVOUKJNT-XMHGGMMESA-N
XLogP6.95
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.53
LogP ≤ 56.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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)-3-(3-methoxyphenyl)-1-[4-[(2-phenylquinazolin-4-yl)amino]phenyl]prop-2-en-1-one?
The IUPAC name of (E)-3-(3-methoxyphenyl)-1-[4-[(2-phenylquinazolin-4-yl)amino]phenyl]prop-2-en-1-one (CID 127044910) is (E)-3-(3-methoxyphenyl)-1-[4-[(2-phenylquinazolin-4-yl)amino]phenyl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(3-methoxyphenyl)-1-[4-[(2-phenylquinazolin-4-yl)amino]phenyl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(3-methoxyphenyl)-1-[4-[(2-phenylquinazolin-4-yl)amino]phenyl]prop-2-en-1-one is COc1cccc(/C=C/C(=O)c2ccc(Nc3nc(-c4ccccc4)nc4ccccc34)cc2)c1.
What is the InChIKey of (E)-3-(3-methoxyphenyl)-1-[4-[(2-phenylquinazolin-4-yl)amino]phenyl]prop-2-en-1-one?
The InChIKey is BXXMOZUVOUKJNT-XMHGGMMESA-N. The full InChI is InChI=1S/C30H23N3O2/c1-35-25-11-7-8-21(20-25)14-19-28(34)22-15-17-24(18-16-22)31-30-26-12-5-6-13-27(26)32-29(33-30)23-9-3-2-4-10-23/h2-20H,1H3,(H,31,32,33)/b19-14+.
What are the key properties of (E)-3-(3-methoxyphenyl)-1-[4-[(2-phenylquinazolin-4-yl)amino]phenyl]prop-2-en-1-one?
(E)-3-(3-methoxyphenyl)-1-[4-[(2-phenylquinazolin-4-yl)amino]phenyl]prop-2-en-1-one has a molecular weight of 457.53 g/mol, XLogP of 6.95, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-methoxyphenyl)-1-[4-[(2-phenylquinazolin-4-yl)amino]phenyl]prop-2-en-1-one is sourced from PubChem (CID 127044910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).