4-[(4-chloro-3-methylphenoxy)methyl]-N'-[3-(4-oxo-3H-quinazolin-2-yl)propanoyl]benzohydrazide

C26H23ClN4O4 — CID 135991431

IUPAC4-[(4-chloro-3-methylphenoxy)methyl]-N'-[3-(4-oxo-3H-quinazolin-2-yl)propanoyl]benzohydrazide
SMILESCc1cc(OCc2ccc(C(=O)NNC(=O)CCc3nc4ccccc4c(=O)[nH]3)cc2)ccc1Cl
InChIInChI=1S/C26H23ClN4O4/c1-16-14-19(10-11-21(16)27)35-15-17-6-8-18(9-7-17)25(33)31-30-24(32)13-12-23-28-22-5-3-2-4-20(22)26(34)29-23/h2-11,14H,12-13,15H2,1H3,(H,30,32)(H,31,33)(H,28,29,34)
InChIKeyBWGSCMCIBYRBKE-UHFFFAOYSA-N
MW490.95 g/mol
LogP3.86
Rot. Bonds7

About 4-[(4-chloro-3-methylphenoxy)methyl]-N'-[3-(4-oxo-3H-quinazolin-2-yl)propanoyl]benzohydrazide

4-[(4-chloro-3-methylphenoxy)methyl]-N'-[3-(4-oxo-3H-quinazolin-2-yl)propanoyl]benzohydrazide (PubChem CID 135991431) has the molecular formula C26H23ClN4O4 and a molecular weight of 490.95 g/mol. Its IUPAC name is 4-[(4-chloro-3-methylphenoxy)methyl]-N'-[3-(4-oxo-3H-quinazolin-2-yl)propanoyl]benzohydrazide.

Molecular Properties

Compound Name4-[(4-chloro-3-methylphenoxy)methyl]-N'-[3-(4-oxo-3H-quinazolin-2-yl)propanoyl]benzohydrazide
PubChem CID135991431
Molecular FormulaC26H23ClN4O4
Molecular Weight490.95 g/mol
Exact Mass490.14
IUPAC Name4-[(4-chloro-3-methylphenoxy)methyl]-N'-[3-(4-oxo-3H-quinazolin-2-yl)propanoyl]benzohydrazide
SMILESCc1cc(OCc2ccc(C(=O)NNC(=O)CCc3nc4ccccc4c(=O)[nH]3)cc2)ccc1Cl
InChIInChI=1S/C26H23ClN4O4/c1-16-14-19(10-11-21(16)27)35-15-17-6-8-18(9-7-17)25(33)31-30-24(32)13-12-23-28-22-5-3-2-4-20(22)26(34)29-23/h2-11,14H,12-13,15H2,1H3,(H,30,32)(H,31,33)(H,28,29,34)
InChIKeyBWGSCMCIBYRBKE-UHFFFAOYSA-N
XLogP3.86
TPSA113.18 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.95
LogP ≤ 53.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-hydroxy-N'-[3-(4-oxo-3H-quinazolin-2-yl)propanoyl]benzohydrazide
CID 135767696
N'-[4-[(4-chloro-3-methylphenoxy)methyl]benzoyl]pyridine-2-carbohydrazide
CID 24537801
4-(4-chloro-3-methylphenoxy)-N-methyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]butanamide
CID 135877048
N'-[4-[(4-chloro-3-methylphenoxy)methyl]benzoyl]-2-fluorobenzohydrazide
CID 18289024
N'-[4-[(4-chloro-3-methylphenoxy)methyl]benzoyl]-1-methyl-2-oxoquinoline-4-carbohydrazide
CID 55756044
N-[3-[2-[4-[(4-chloro-3-methylphenoxy)methyl]benzoyl]hydrazinyl]-3-oxopropyl]thiophene-3-carboxamide
CID 30458940
N,N-dimethyl-4-[[3-(4-oxo-3H-quinazolin-2-yl)propanoylamino]methyl]benzamide
CID 137300676
4-methoxy-N-[2-(4-oxo-3H-quinazolin-2-yl)ethyl]benzamide
CID 136767880
N-benzhydryl-3-(4-oxo-3H-quinazolin-2-yl)propanamide
CID 135724863
N-[2-(4-methoxyphenoxy)ethyl]-3-(4-oxo-3H-quinazolin-2-yl)propanamide
CID 137303645
N'-[2-(4-chloro-3-methylphenoxy)acetyl]-4-oxo-3H-phthalazine-1-carbohydrazide
CID 7907326
4-[(4-chloro-3-methylphenoxy)methyl]-N'-[2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetyl]benzohydrazide
CID 24537808

Frequently Asked Questions

What is the IUPAC name of 4-[(4-chloro-3-methylphenoxy)methyl]-N'-[3-(4-oxo-3H-quinazolin-2-yl)propanoyl]benzohydrazide?
The IUPAC name of 4-[(4-chloro-3-methylphenoxy)methyl]-N'-[3-(4-oxo-3H-quinazolin-2-yl)propanoyl]benzohydrazide (CID 135991431) is 4-[(4-chloro-3-methylphenoxy)methyl]-N'-[3-(4-oxo-3H-quinazolin-2-yl)propanoyl]benzohydrazide.
What is the SMILES notation for 4-[(4-chloro-3-methylphenoxy)methyl]-N'-[3-(4-oxo-3H-quinazolin-2-yl)propanoyl]benzohydrazide?
The canonical SMILES for 4-[(4-chloro-3-methylphenoxy)methyl]-N'-[3-(4-oxo-3H-quinazolin-2-yl)propanoyl]benzohydrazide is Cc1cc(OCc2ccc(C(=O)NNC(=O)CCc3nc4ccccc4c(=O)[nH]3)cc2)ccc1Cl.
What is the InChIKey of 4-[(4-chloro-3-methylphenoxy)methyl]-N'-[3-(4-oxo-3H-quinazolin-2-yl)propanoyl]benzohydrazide?
The InChIKey is BWGSCMCIBYRBKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClN4O4/c1-16-14-19(10-11-21(16)27)35-15-17-6-8-18(9-7-17)25(33)31-30-24(32)13-12-23-28-22-5-3-2-4-20(22)26(34)29-23/h2-11,14H,12-13,15H2,1H3,(H,30,32)(H,31,33)(H,28,29,34).
What are the key properties of 4-[(4-chloro-3-methylphenoxy)methyl]-N'-[3-(4-oxo-3H-quinazolin-2-yl)propanoyl]benzohydrazide?
4-[(4-chloro-3-methylphenoxy)methyl]-N'-[3-(4-oxo-3H-quinazolin-2-yl)propanoyl]benzohydrazide has a molecular weight of 490.95 g/mol, XLogP of 3.86, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chloro-3-methylphenoxy)methyl]-N'-[3-(4-oxo-3H-quinazolin-2-yl)propanoyl]benzohydrazide is sourced from PubChem (CID 135991431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).