4-(4-hydroxy-3-methylphenyl)-4,4a,5,6-tetrahydro-3H-benzo[h]quinazolin-2-one

C19H18N2O2 — CID 123958823

IUPAC4-(4-hydroxy-3-methylphenyl)-4,4a,5,6-tetrahydro-3H-benzo[h]quinazolin-2-one
SMILESCc1cc(C2NC(=O)N=C3c4ccccc4CCC32)ccc1O
InChIInChI=1S/C19H18N2O2/c1-11-10-13(7-9-16(11)22)17-15-8-6-12-4-2-3-5-14(12)18(15)21-19(23)20-17/h2-5,7,9-10,15,17,22H,6,8H2,1H3,(H,20,23)
InChIKeyTWQWVWOQYODQSC-UHFFFAOYSA-N
MW306.37 g/mol
LogP3.52
Rot. Bonds1

About 4-(4-hydroxy-3-methylphenyl)-4,4a,5,6-tetrahydro-3H-benzo[h]quinazolin-2-one

4-(4-hydroxy-3-methylphenyl)-4,4a,5,6-tetrahydro-3H-benzo[h]quinazolin-2-one (PubChem CID 123958823) has the molecular formula C19H18N2O2 and a molecular weight of 306.37 g/mol. Its IUPAC name is 4-(4-hydroxy-3-methylphenyl)-4,4a,5,6-tetrahydro-3H-benzo[h]quinazolin-2-one.

Molecular Properties

Compound Name4-(4-hydroxy-3-methylphenyl)-4,4a,5,6-tetrahydro-3H-benzo[h]quinazolin-2-one
PubChem CID123958823
Molecular FormulaC19H18N2O2
Molecular Weight306.37 g/mol
Exact Mass306.14
IUPAC Name4-(4-hydroxy-3-methylphenyl)-4,4a,5,6-tetrahydro-3H-benzo[h]quinazolin-2-one
SMILESCc1cc(C2NC(=O)N=C3c4ccccc4CCC32)ccc1O
InChIInChI=1S/C19H18N2O2/c1-11-10-13(7-9-16(11)22)17-15-8-6-12-4-2-3-5-14(12)18(15)21-19(23)20-17/h2-5,7,9-10,15,17,22H,6,8H2,1H3,(H,20,23)
InChIKeyTWQWVWOQYODQSC-UHFFFAOYSA-N
XLogP3.52
TPSA61.69 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.37
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-(3,5-dibromo-4-methoxyphenyl)-4,4a,5,6-tetrahydro-3H-benzo[h]quinazolin-2-one
CID 123565422
4-(3,4-dimethylphenyl)-7-methoxy-4,4a,5,6-tetrahydro-3H-benzo[h]quinazolin-2-one
CID 123516679
4-(3-bromo-4-hydroxyphenyl)-3,4,4a,5-tetrahydrochromeno[4,3-d]pyrimidin-2-one
CID 123970487
4-(3,3a,4,5-tetrahydro-2H-benzo[g]indazol-3-yl)-N,N-dimethylaniline
CID 10517706
2-methyl-4-(1,2,3,4-tetrahydronaphthalen-1-yl)phenol
CID 18930041
6-(3-methoxyphenyl)-3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,11,13-tetraene-4-thione
CID 170919807
3-pyridin-4-yl-3,3a,4,5-tetrahydro-2H-benzo[g]indazole
CID 152764541
3-(3,4,5-trimethoxyphenyl)-3,3a,4,5-tetrahydro-2H-benzo[g]indazole
CID 45028888
5-(4-hydroxy-3-methylphenyl)oxolan-2-one
CID 130032868
7-(4-chlorophenyl)-5,6,6a,7-tetrahydronaphtho[2,1-c][1,5]benzothiazepine
CID 616851
4-(3,4,5-trimethylphenyl)-3,4,5,6-tetrahydro-1H-benzo[h]quinazolin-2-one
CID 46830943
(6aR,7S)-7-(4-nitrophenyl)-5,6,6a,7-tetrahydronaphtho[2,1-c][1,5]benzothiazepine
CID 6975712

Frequently Asked Questions

What is the IUPAC name of 4-(4-hydroxy-3-methylphenyl)-4,4a,5,6-tetrahydro-3H-benzo[h]quinazolin-2-one?
The IUPAC name of 4-(4-hydroxy-3-methylphenyl)-4,4a,5,6-tetrahydro-3H-benzo[h]quinazolin-2-one (CID 123958823) is 4-(4-hydroxy-3-methylphenyl)-4,4a,5,6-tetrahydro-3H-benzo[h]quinazolin-2-one.
What is the SMILES notation for 4-(4-hydroxy-3-methylphenyl)-4,4a,5,6-tetrahydro-3H-benzo[h]quinazolin-2-one?
The canonical SMILES for 4-(4-hydroxy-3-methylphenyl)-4,4a,5,6-tetrahydro-3H-benzo[h]quinazolin-2-one is Cc1cc(C2NC(=O)N=C3c4ccccc4CCC32)ccc1O.
What is the InChIKey of 4-(4-hydroxy-3-methylphenyl)-4,4a,5,6-tetrahydro-3H-benzo[h]quinazolin-2-one?
The InChIKey is TWQWVWOQYODQSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O2/c1-11-10-13(7-9-16(11)22)17-15-8-6-12-4-2-3-5-14(12)18(15)21-19(23)20-17/h2-5,7,9-10,15,17,22H,6,8H2,1H3,(H,20,23).
What are the key properties of 4-(4-hydroxy-3-methylphenyl)-4,4a,5,6-tetrahydro-3H-benzo[h]quinazolin-2-one?
4-(4-hydroxy-3-methylphenyl)-4,4a,5,6-tetrahydro-3H-benzo[h]quinazolin-2-one has a molecular weight of 306.37 g/mol, XLogP of 3.52, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-hydroxy-3-methylphenyl)-4,4a,5,6-tetrahydro-3H-benzo[h]quinazolin-2-one is sourced from PubChem (CID 123958823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).