(2R)-2-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)-3-propyl-1,2-dihydroquinazolin-4-one

C21H21ClN2O3 — CID 9009137

IUPAC(2R)-2-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)-3-propyl-1,2-dihydroquinazolin-4-one
SMILESC#CCOc1c(Cl)cc([C@@H]2Nc3ccccc3C(=O)N2CCC)cc1OC
InChIInChI=1S/C21H21ClN2O3/c1-4-10-24-20(23-17-9-7-6-8-15(17)21(24)25)14-12-16(22)19(27-11-5-2)18(13-14)26-3/h2,6-9,12-13,20,23H,4,10-11H2,1,3H3/t20-/m1/s1
InChIKeyCCYXPAPZYQBYCP-HXUWFJFHSA-N
MW384.86 g/mol
LogP4.34
Rot. Bonds6

About (2R)-2-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)-3-propyl-1,2-dihydroquinazolin-4-one

(2R)-2-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)-3-propyl-1,2-dihydroquinazolin-4-one (PubChem CID 9009137) has the molecular formula C21H21ClN2O3 and a molecular weight of 384.86 g/mol. Its IUPAC name is (2R)-2-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)-3-propyl-1,2-dihydroquinazolin-4-one.

Molecular Properties

Compound Name(2R)-2-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)-3-propyl-1,2-dihydroquinazolin-4-one
PubChem CID9009137
Molecular FormulaC21H21ClN2O3
Molecular Weight384.86 g/mol
Exact Mass384.12
IUPAC Name(2R)-2-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)-3-propyl-1,2-dihydroquinazolin-4-one
SMILESC#CCOc1c(Cl)cc([C@@H]2Nc3ccccc3C(=O)N2CCC)cc1OC
InChIInChI=1S/C21H21ClN2O3/c1-4-10-24-20(23-17-9-7-6-8-15(17)21(24)25)14-12-16(22)19(27-11-5-2)18(13-14)26-3/h2,6-9,12-13,20,23H,4,10-11H2,1,3H3/t20-/m1/s1
InChIKeyCCYXPAPZYQBYCP-HXUWFJFHSA-N
XLogP4.34
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.86
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2R)-2-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)-3-propyl-1,2-dihydroquinazolin-4-one with MolForge

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Related Compounds

(2S)-3-propyl-2-(3,4,5-trimethoxyphenyl)-1,2-dihydroquinazolin-4-one
CID 1131631
(2S)-2-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)-2,3-dihydro-1H-quinazolin-4-one
CID 25340665
(2S)-2-(4-methoxy-3-propoxyphenyl)-3-propyl-1,2-dihydroquinazolin-4-one
CID 9009105
(2S)-2-(3,4-dichlorophenyl)-3-propyl-1,2-dihydroquinazolin-4-one
CID 875044
(2R)-2-(4-hydroxy-3-methoxyphenyl)-3-propyl-1,2-dihydroquinazolin-4-one
CID 743586
3-(2-methoxyethyl)-2-(3,4,5-trimethoxyphenyl)-1,2-dihydroquinazolin-4-one
CID 54778763
(2S)-2-(2,3-dimethoxyphenyl)-3-propyl-1,2-dihydroquinazolin-4-one
CID 9009187
(2S)-2-(2-hydroxy-3-methoxyphenyl)-3-propyl-1,2-dihydroquinazolin-4-one
CID 9009021
2-(3-methoxyphenyl)-3-propyl-1,2-dihydroquinazolin-4-one
CID 51172490
(2S)-2-(4-methoxyphenyl)-3-propyl-1,2-dihydroquinazolin-4-one
CID 720958
(2R)-2-(3-methoxy-2-propan-2-yloxyphenyl)-3-propyl-1,2-dihydroquinazolin-4-one
CID 9009148
(2S)-2-(5-bromo-2-hydroxy-3-methoxyphenyl)-3-propyl-1,2-dihydroquinazolin-4-one
CID 9009221

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)-3-propyl-1,2-dihydroquinazolin-4-one?
The IUPAC name of (2R)-2-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)-3-propyl-1,2-dihydroquinazolin-4-one (CID 9009137) is (2R)-2-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)-3-propyl-1,2-dihydroquinazolin-4-one.
What is the SMILES notation for (2R)-2-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)-3-propyl-1,2-dihydroquinazolin-4-one?
The canonical SMILES for (2R)-2-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)-3-propyl-1,2-dihydroquinazolin-4-one is C#CCOc1c(Cl)cc([C@@H]2Nc3ccccc3C(=O)N2CCC)cc1OC.
What is the InChIKey of (2R)-2-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)-3-propyl-1,2-dihydroquinazolin-4-one?
The InChIKey is CCYXPAPZYQBYCP-HXUWFJFHSA-N. The full InChI is InChI=1S/C21H21ClN2O3/c1-4-10-24-20(23-17-9-7-6-8-15(17)21(24)25)14-12-16(22)19(27-11-5-2)18(13-14)26-3/h2,6-9,12-13,20,23H,4,10-11H2,1,3H3/t20-/m1/s1.
What are the key properties of (2R)-2-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)-3-propyl-1,2-dihydroquinazolin-4-one?
(2R)-2-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)-3-propyl-1,2-dihydroquinazolin-4-one has a molecular weight of 384.86 g/mol, XLogP of 4.34, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)-3-propyl-1,2-dihydroquinazolin-4-one is sourced from PubChem (CID 9009137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).