N-[4-[3-(3-chloro-4-methoxyphenyl)-4-oxo-1,2-dihydroquinazolin-2-yl]phenyl]acetamide

C23H20ClN3O3 — CID 42915002

IUPACN-[4-[3-(3-chloro-4-methoxyphenyl)-4-oxo-1,2-dihydroquinazolin-2-yl]phenyl]acetamide
SMILESCOc1ccc(N2C(=O)c3ccccc3NC2c2ccc(NC(C)=O)cc2)cc1Cl
InChIInChI=1S/C23H20ClN3O3/c1-14(28)25-16-9-7-15(8-10-16)22-26-20-6-4-3-5-18(20)23(29)27(22)17-11-12-21(30-2)19(24)13-17/h3-13,22,26H,1-2H3,(H,25,28)
InChIKeyKVRYZFADESBFSK-UHFFFAOYSA-N
MW421.88 g/mol
LogP5.08
Rot. Bonds4

About N-[4-[3-(3-chloro-4-methoxyphenyl)-4-oxo-1,2-dihydroquinazolin-2-yl]phenyl]acetamide

N-[4-[3-(3-chloro-4-methoxyphenyl)-4-oxo-1,2-dihydroquinazolin-2-yl]phenyl]acetamide (PubChem CID 42915002) has the molecular formula C23H20ClN3O3 and a molecular weight of 421.88 g/mol. Its IUPAC name is N-[4-[3-(3-chloro-4-methoxyphenyl)-4-oxo-1,2-dihydroquinazolin-2-yl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[3-(3-chloro-4-methoxyphenyl)-4-oxo-1,2-dihydroquinazolin-2-yl]phenyl]acetamide
PubChem CID42915002
Molecular FormulaC23H20ClN3O3
Molecular Weight421.88 g/mol
Exact Mass421.12
IUPAC NameN-[4-[3-(3-chloro-4-methoxyphenyl)-4-oxo-1,2-dihydroquinazolin-2-yl]phenyl]acetamide
SMILESCOc1ccc(N2C(=O)c3ccccc3NC2c2ccc(NC(C)=O)cc2)cc1Cl
InChIInChI=1S/C23H20ClN3O3/c1-14(28)25-16-9-7-15(8-10-16)22-26-20-6-4-3-5-18(20)23(29)27(22)17-11-12-21(30-2)19(24)13-17/h3-13,22,26H,1-2H3,(H,25,28)
InChIKeyKVRYZFADESBFSK-UHFFFAOYSA-N
XLogP5.08
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.88
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[4-[3-(3-chloro-4-methoxyphenyl)-4-oxo-1,2-dihydroquinazolin-2-yl]phenyl]acetamide?
The IUPAC name of N-[4-[3-(3-chloro-4-methoxyphenyl)-4-oxo-1,2-dihydroquinazolin-2-yl]phenyl]acetamide (CID 42915002) is N-[4-[3-(3-chloro-4-methoxyphenyl)-4-oxo-1,2-dihydroquinazolin-2-yl]phenyl]acetamide.
What is the SMILES notation for N-[4-[3-(3-chloro-4-methoxyphenyl)-4-oxo-1,2-dihydroquinazolin-2-yl]phenyl]acetamide?
The canonical SMILES for N-[4-[3-(3-chloro-4-methoxyphenyl)-4-oxo-1,2-dihydroquinazolin-2-yl]phenyl]acetamide is COc1ccc(N2C(=O)c3ccccc3NC2c2ccc(NC(C)=O)cc2)cc1Cl.
What is the InChIKey of N-[4-[3-(3-chloro-4-methoxyphenyl)-4-oxo-1,2-dihydroquinazolin-2-yl]phenyl]acetamide?
The InChIKey is KVRYZFADESBFSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClN3O3/c1-14(28)25-16-9-7-15(8-10-16)22-26-20-6-4-3-5-18(20)23(29)27(22)17-11-12-21(30-2)19(24)13-17/h3-13,22,26H,1-2H3,(H,25,28).
What are the key properties of N-[4-[3-(3-chloro-4-methoxyphenyl)-4-oxo-1,2-dihydroquinazolin-2-yl]phenyl]acetamide?
N-[4-[3-(3-chloro-4-methoxyphenyl)-4-oxo-1,2-dihydroquinazolin-2-yl]phenyl]acetamide has a molecular weight of 421.88 g/mol, XLogP of 5.08, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-(3-chloro-4-methoxyphenyl)-4-oxo-1,2-dihydroquinazolin-2-yl]phenyl]acetamide is sourced from PubChem (CID 42915002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).