(2S)-3-(1,3-benzodioxol-5-yl)-2-(3-methoxy-4-phenylmethoxyphenyl)-1,2-dihydroquinazolin-4-one

C29H24N2O5 — CID 38112608

IUPAC(2S)-3-(1,3-benzodioxol-5-yl)-2-(3-methoxy-4-phenylmethoxyphenyl)-1,2-dihydroquinazolin-4-one
SMILESCOc1cc([C@H]2Nc3ccccc3C(=O)N2c2ccc3c(c2)OCO3)ccc1OCc1ccccc1
InChIInChI=1S/C29H24N2O5/c1-33-26-15-20(11-13-24(26)34-17-19-7-3-2-4-8-19)28-30-23-10-6-5-9-22(23)29(32)31(28)21-12-14-25-27(16-21)36-18-35-25/h2-16,28,30H,17-18H2,1H3/t28-/m0/s1
InChIKeyJZFMLYPCZGFOHT-NDEPHWFRSA-N
MW480.52 g/mol
LogP5.77
Rot. Bonds6

About (2S)-3-(1,3-benzodioxol-5-yl)-2-(3-methoxy-4-phenylmethoxyphenyl)-1,2-dihydroquinazolin-4-one

(2S)-3-(1,3-benzodioxol-5-yl)-2-(3-methoxy-4-phenylmethoxyphenyl)-1,2-dihydroquinazolin-4-one (PubChem CID 38112608) has the molecular formula C29H24N2O5 and a molecular weight of 480.52 g/mol. Its IUPAC name is (2S)-3-(1,3-benzodioxol-5-yl)-2-(3-methoxy-4-phenylmethoxyphenyl)-1,2-dihydroquinazolin-4-one.

Molecular Properties

Compound Name(2S)-3-(1,3-benzodioxol-5-yl)-2-(3-methoxy-4-phenylmethoxyphenyl)-1,2-dihydroquinazolin-4-one
PubChem CID38112608
Molecular FormulaC29H24N2O5
Molecular Weight480.52 g/mol
Exact Mass480.17
IUPAC Name(2S)-3-(1,3-benzodioxol-5-yl)-2-(3-methoxy-4-phenylmethoxyphenyl)-1,2-dihydroquinazolin-4-one
SMILESCOc1cc([C@H]2Nc3ccccc3C(=O)N2c2ccc3c(c2)OCO3)ccc1OCc1ccccc1
InChIInChI=1S/C29H24N2O5/c1-33-26-15-20(11-13-24(26)34-17-19-7-3-2-4-8-19)28-30-23-10-6-5-9-22(23)29(32)31(28)21-12-14-25-27(16-21)36-18-35-25/h2-16,28,30H,17-18H2,1H3/t28-/m0/s1
InChIKeyJZFMLYPCZGFOHT-NDEPHWFRSA-N
XLogP5.77
TPSA69.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.52
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-2,3-bis(1,3-benzodioxol-5-yl)-1,2-dihydroquinazolin-4-one
CID 26435725
2-(1,3-benzodioxol-5-yl)-3-(2-methoxyphenyl)-1,2-dihydroquinazolin-4-one
CID 2962498
(2R)-2-(1,3-benzodioxol-5-yl)-3-(2-methoxyphenyl)-1,2-dihydroquinazolin-4-one
CID 1302513
(2R)-3-(1,3-benzodioxol-5-yl)-2-(3,5-dimethoxyphenyl)-1,2-dihydroquinazolin-4-one
CID 9007679
(2S)-3-(1,3-benzodioxol-5-yl)-2-(4-hydroxyphenyl)-1,2-dihydroquinazolin-4-one
CID 9007617
(2S)-3-(1,3-benzodioxol-5-yl)-2-(4-fluorophenyl)-1,2-dihydroquinazolin-4-one
CID 9007630
(2S)-3-(1,3-benzodioxol-5-yl)-2-[4-(dimethylamino)phenyl]-1,2-dihydroquinazolin-4-one
CID 9007625
2-(1,3-benzodioxol-5-yl)-3-(4-methylphenyl)-1,2-dihydroquinazolin-4-one
CID 3115659
(2S)-3-(1,3-benzodioxol-5-yl)-2-(4-methylsulfanylphenyl)-1,2-dihydroquinazolin-4-one
CID 9007675
(2S)-2-(1,3-benzodioxol-5-yl)-3-(4-tert-butylphenyl)-1,2-dihydroquinazolin-4-one
CID 987243
(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2-methoxyphenyl)-1,2-dihydroquinazolin-4-one
CID 9328285
2-[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]-3-phenyl-1,2-dihydroquinazolin-4-one
CID 3791606

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(1,3-benzodioxol-5-yl)-2-(3-methoxy-4-phenylmethoxyphenyl)-1,2-dihydroquinazolin-4-one?
The IUPAC name of (2S)-3-(1,3-benzodioxol-5-yl)-2-(3-methoxy-4-phenylmethoxyphenyl)-1,2-dihydroquinazolin-4-one (CID 38112608) is (2S)-3-(1,3-benzodioxol-5-yl)-2-(3-methoxy-4-phenylmethoxyphenyl)-1,2-dihydroquinazolin-4-one.
What is the SMILES notation for (2S)-3-(1,3-benzodioxol-5-yl)-2-(3-methoxy-4-phenylmethoxyphenyl)-1,2-dihydroquinazolin-4-one?
The canonical SMILES for (2S)-3-(1,3-benzodioxol-5-yl)-2-(3-methoxy-4-phenylmethoxyphenyl)-1,2-dihydroquinazolin-4-one is COc1cc([C@H]2Nc3ccccc3C(=O)N2c2ccc3c(c2)OCO3)ccc1OCc1ccccc1.
What is the InChIKey of (2S)-3-(1,3-benzodioxol-5-yl)-2-(3-methoxy-4-phenylmethoxyphenyl)-1,2-dihydroquinazolin-4-one?
The InChIKey is JZFMLYPCZGFOHT-NDEPHWFRSA-N. The full InChI is InChI=1S/C29H24N2O5/c1-33-26-15-20(11-13-24(26)34-17-19-7-3-2-4-8-19)28-30-23-10-6-5-9-22(23)29(32)31(28)21-12-14-25-27(16-21)36-18-35-25/h2-16,28,30H,17-18H2,1H3/t28-/m0/s1.
What are the key properties of (2S)-3-(1,3-benzodioxol-5-yl)-2-(3-methoxy-4-phenylmethoxyphenyl)-1,2-dihydroquinazolin-4-one?
(2S)-3-(1,3-benzodioxol-5-yl)-2-(3-methoxy-4-phenylmethoxyphenyl)-1,2-dihydroquinazolin-4-one has a molecular weight of 480.52 g/mol, XLogP of 5.77, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(1,3-benzodioxol-5-yl)-2-(3-methoxy-4-phenylmethoxyphenyl)-1,2-dihydroquinazolin-4-one is sourced from PubChem (CID 38112608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).