(2S)-2-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)-2,3-dihydro-1H-quinazolin-4-one

C18H15ClN2O3 — CID 25340665

IUPAC(2S)-2-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)-2,3-dihydro-1H-quinazolin-4-one
SMILESC#CCOc1c(Cl)cc([C@@H]2NC(=O)c3ccccc3N2)cc1OC
InChIInChI=1S/C18H15ClN2O3/c1-3-8-24-16-13(19)9-11(10-15(16)23-2)17-20-14-7-5-4-6-12(14)18(22)21-17/h1,4-7,9-10,17,20H,8H2,2H3,(H,21,22)/t17-/m0/s1
InChIKeyUAASAWAIUKOPJR-KRWDZBQOSA-N
MW342.78 g/mol
LogP3.21
Rot. Bonds4

About (2S)-2-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)-2,3-dihydro-1H-quinazolin-4-one

(2S)-2-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)-2,3-dihydro-1H-quinazolin-4-one (PubChem CID 25340665) has the molecular formula C18H15ClN2O3 and a molecular weight of 342.78 g/mol. Its IUPAC name is (2S)-2-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)-2,3-dihydro-1H-quinazolin-4-one.

Molecular Properties

Compound Name(2S)-2-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)-2,3-dihydro-1H-quinazolin-4-one
PubChem CID25340665
Molecular FormulaC18H15ClN2O3
Molecular Weight342.78 g/mol
Exact Mass342.08
IUPAC Name(2S)-2-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)-2,3-dihydro-1H-quinazolin-4-one
SMILESC#CCOc1c(Cl)cc([C@@H]2NC(=O)c3ccccc3N2)cc1OC
InChIInChI=1S/C18H15ClN2O3/c1-3-8-24-16-13(19)9-11(10-15(16)23-2)17-20-14-7-5-4-6-12(14)18(22)21-17/h1,4-7,9-10,17,20H,8H2,2H3,(H,21,22)/t17-/m0/s1
InChIKeyUAASAWAIUKOPJR-KRWDZBQOSA-N
XLogP3.21
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.78
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)-2,3-dihydro-1H-quinazolin-4-one?
The IUPAC name of (2S)-2-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)-2,3-dihydro-1H-quinazolin-4-one (CID 25340665) is (2S)-2-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)-2,3-dihydro-1H-quinazolin-4-one.
What is the SMILES notation for (2S)-2-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)-2,3-dihydro-1H-quinazolin-4-one?
The canonical SMILES for (2S)-2-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)-2,3-dihydro-1H-quinazolin-4-one is C#CCOc1c(Cl)cc([C@@H]2NC(=O)c3ccccc3N2)cc1OC.
What is the InChIKey of (2S)-2-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)-2,3-dihydro-1H-quinazolin-4-one?
The InChIKey is UAASAWAIUKOPJR-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H15ClN2O3/c1-3-8-24-16-13(19)9-11(10-15(16)23-2)17-20-14-7-5-4-6-12(14)18(22)21-17/h1,4-7,9-10,17,20H,8H2,2H3,(H,21,22)/t17-/m0/s1.
What are the key properties of (2S)-2-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)-2,3-dihydro-1H-quinazolin-4-one?
(2S)-2-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)-2,3-dihydro-1H-quinazolin-4-one has a molecular weight of 342.78 g/mol, XLogP of 3.21, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)-2,3-dihydro-1H-quinazolin-4-one is sourced from PubChem (CID 25340665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).