[4-chloro-2-(4-oxo-3H-quinazolin-2-yl)phenyl] dihydrogen phosphate

C14H10ClN2O5P — CID 135532368

IUPAC[4-chloro-2-(4-oxo-3H-quinazolin-2-yl)phenyl] dihydrogen phosphate
SMILESO=c1[nH]c(-c2cc(Cl)ccc2OP(=O)(O)O)nc2ccccc12
InChIInChI=1S/C14H10ClN2O5P/c15-8-5-6-12(22-23(19,20)21)10(7-8)13-16-11-4-2-1-3-9(11)14(18)17-13/h1-7H,(H,16,17,18)(H2,19,20,21)
InChIKeyOSGMEKVRNKXUMC-UHFFFAOYSA-N
MW352.67 g/mol
LogP2.71
Rot. Bonds3

About [4-chloro-2-(4-oxo-3H-quinazolin-2-yl)phenyl] dihydrogen phosphate

[4-chloro-2-(4-oxo-3H-quinazolin-2-yl)phenyl] dihydrogen phosphate (PubChem CID 135532368) has the molecular formula C14H10ClN2O5P and a molecular weight of 352.67 g/mol. Its IUPAC name is [4-chloro-2-(4-oxo-3H-quinazolin-2-yl)phenyl] dihydrogen phosphate.

Molecular Properties

Compound Name[4-chloro-2-(4-oxo-3H-quinazolin-2-yl)phenyl] dihydrogen phosphate
PubChem CID135532368
Molecular FormulaC14H10ClN2O5P
Molecular Weight352.67 g/mol
Exact Mass352.00
IUPAC Name[4-chloro-2-(4-oxo-3H-quinazolin-2-yl)phenyl] dihydrogen phosphate
SMILESO=c1[nH]c(-c2cc(Cl)ccc2OP(=O)(O)O)nc2ccccc12
InChIInChI=1S/C14H10ClN2O5P/c15-8-5-6-12(22-23(19,20)21)10(7-8)13-16-11-4-2-1-3-9(11)14(18)17-13/h1-7H,(H,16,17,18)(H2,19,20,21)
InChIKeyOSGMEKVRNKXUMC-UHFFFAOYSA-N
XLogP2.71
TPSA112.51 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.67
LogP ≤ 52.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[5-chloro-2-[(3-chlorophenyl)methoxy]phenyl]-3H-quinazolin-4-one
CID 168551891
2-[5-chloro-2-(trifluoromethyl)phenyl]-3H-quinazolin-4-one
CID 168550858
2-[5-chloro-2-[(2,4-difluorophenyl)methoxy]phenyl]-3H-quinazolin-4-one
CID 168551308
6-chloro-2-(5-chloro-2-propan-2-yloxyphenyl)-3H-quinazolin-4-one
CID 136638285
2-(3,5-dichlorophenyl)-3H-quinazolin-4-one
CID 168550718
2-(4-oxo-3H-quinazolin-2-yl)-3H-quinazolin-4-one
CID 135465251
2-[2-[(4-chlorophenyl)methoxy]phenyl]-3H-quinazolin-4-one
CID 168551636
2-[4-chloro-2-methoxy-6-(4-oxo-3H-quinazolin-2-yl)phenoxy]acetic acid
CID 168552022
4-chloro-N-[2-(4-oxo-3H-quinazolin-2-yl)phenyl]benzamide
CID 135995875
N-(4-chlorophenyl)-2-[2-hydroxy-4-(4-oxo-3H-quinazolin-2-yl)phenoxy]acetamide
CID 155546769
2-(2-chloro-4-phenylphenyl)-3H-quinazolin-4-one
CID 168551801
2-[(Z)-1-chloro-2-(2,4-dichlorophenyl)ethenyl]-3H-quinazolin-4-one
CID 137300044

Frequently Asked Questions

What is the IUPAC name of [4-chloro-2-(4-oxo-3H-quinazolin-2-yl)phenyl] dihydrogen phosphate?
The IUPAC name of [4-chloro-2-(4-oxo-3H-quinazolin-2-yl)phenyl] dihydrogen phosphate (CID 135532368) is [4-chloro-2-(4-oxo-3H-quinazolin-2-yl)phenyl] dihydrogen phosphate.
What is the SMILES notation for [4-chloro-2-(4-oxo-3H-quinazolin-2-yl)phenyl] dihydrogen phosphate?
The canonical SMILES for [4-chloro-2-(4-oxo-3H-quinazolin-2-yl)phenyl] dihydrogen phosphate is O=c1[nH]c(-c2cc(Cl)ccc2OP(=O)(O)O)nc2ccccc12.
What is the InChIKey of [4-chloro-2-(4-oxo-3H-quinazolin-2-yl)phenyl] dihydrogen phosphate?
The InChIKey is OSGMEKVRNKXUMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClN2O5P/c15-8-5-6-12(22-23(19,20)21)10(7-8)13-16-11-4-2-1-3-9(11)14(18)17-13/h1-7H,(H,16,17,18)(H2,19,20,21).
What are the key properties of [4-chloro-2-(4-oxo-3H-quinazolin-2-yl)phenyl] dihydrogen phosphate?
[4-chloro-2-(4-oxo-3H-quinazolin-2-yl)phenyl] dihydrogen phosphate has a molecular weight of 352.67 g/mol, XLogP of 2.71, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-chloro-2-(4-oxo-3H-quinazolin-2-yl)phenyl] dihydrogen phosphate is sourced from PubChem (CID 135532368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).