4-(4-chloro-2-nitrophenoxy)-N-[(R)-(1-methylimidazol-2-yl)-phenylmethyl]benzamide

C24H19ClN4O4 — CID 31357334

IUPAC4-(4-chloro-2-nitrophenoxy)-N-[(R)-(1-methylimidazol-2-yl)-phenylmethyl]benzamide
SMILESCn1ccnc1[C@H](NC(=O)c1ccc(Oc2ccc(Cl)cc2[N+](=O)[O-])cc1)c1ccccc1
InChIInChI=1S/C24H19ClN4O4/c1-28-14-13-26-23(28)22(16-5-3-2-4-6-16)27-24(30)17-7-10-19(11-8-17)33-21-12-9-18(25)15-20(21)29(31)32/h2-15,22H,1H3,(H,27,30)/t22-/m1/s1
InChIKeyPTJSSIYFHPIXKZ-JOCHJYFZSA-N
MW462.89 g/mol
LogP5.29
Rot. Bonds7

About 4-(4-chloro-2-nitrophenoxy)-N-[(R)-(1-methylimidazol-2-yl)-phenylmethyl]benzamide

4-(4-chloro-2-nitrophenoxy)-N-[(R)-(1-methylimidazol-2-yl)-phenylmethyl]benzamide (PubChem CID 31357334) has the molecular formula C24H19ClN4O4 and a molecular weight of 462.89 g/mol. Its IUPAC name is 4-(4-chloro-2-nitrophenoxy)-N-[(R)-(1-methylimidazol-2-yl)-phenylmethyl]benzamide.

Molecular Properties

Compound Name4-(4-chloro-2-nitrophenoxy)-N-[(R)-(1-methylimidazol-2-yl)-phenylmethyl]benzamide
PubChem CID31357334
Molecular FormulaC24H19ClN4O4
Molecular Weight462.89 g/mol
Exact Mass462.11
IUPAC Name4-(4-chloro-2-nitrophenoxy)-N-[(R)-(1-methylimidazol-2-yl)-phenylmethyl]benzamide
SMILESCn1ccnc1[C@H](NC(=O)c1ccc(Oc2ccc(Cl)cc2[N+](=O)[O-])cc1)c1ccccc1
InChIInChI=1S/C24H19ClN4O4/c1-28-14-13-26-23(28)22(16-5-3-2-4-6-16)27-24(30)17-7-10-19(11-8-17)33-21-12-9-18(25)15-20(21)29(31)32/h2-15,22H,1H3,(H,27,30)/t22-/m1/s1
InChIKeyPTJSSIYFHPIXKZ-JOCHJYFZSA-N
XLogP5.29
TPSA99.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.89
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[4-[[(1-methylimidazol-2-yl)-phenylmethyl]carbamoyl]phenoxy]benzamide
CID 56545477
3,5-dichloro-N-[(R)-(1-methylimidazol-2-yl)-phenylmethyl]benzamide
CID 40809427
N-[(R)-(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]-4-phenylbenzamide
CID 27034422
4-(difluoromethoxy)-N-[(S)-(1-methylimidazol-2-yl)-phenylmethyl]benzamide
CID 25324448
N-[(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-4-nitrobenzamide
CID 51269163
N-[(R)-(1-methylimidazol-2-yl)-phenylmethyl]-4-methylsulfonylbenzamide
CID 25339297
N-[(R)-(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]-4-(2-methylpropoxy)benzamide
CID 25325512
N-[(S)-(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]-3,4-diethoxybenzamide
CID 27034467
N-[(4-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-4-phenylbenzamide
CID 46529258
N-[(4-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-4-methylsulfonyl-3-nitrobenzamide
CID 55457881
3,4-dimethoxy-N-[(4-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]benzamide
CID 46528524
3-methoxy-N-[(1-methylimidazol-2-yl)-phenylmethyl]benzamide
CID 51259902

Frequently Asked Questions

What is the IUPAC name of 4-(4-chloro-2-nitrophenoxy)-N-[(R)-(1-methylimidazol-2-yl)-phenylmethyl]benzamide?
The IUPAC name of 4-(4-chloro-2-nitrophenoxy)-N-[(R)-(1-methylimidazol-2-yl)-phenylmethyl]benzamide (CID 31357334) is 4-(4-chloro-2-nitrophenoxy)-N-[(R)-(1-methylimidazol-2-yl)-phenylmethyl]benzamide.
What is the SMILES notation for 4-(4-chloro-2-nitrophenoxy)-N-[(R)-(1-methylimidazol-2-yl)-phenylmethyl]benzamide?
The canonical SMILES for 4-(4-chloro-2-nitrophenoxy)-N-[(R)-(1-methylimidazol-2-yl)-phenylmethyl]benzamide is Cn1ccnc1[C@H](NC(=O)c1ccc(Oc2ccc(Cl)cc2[N+](=O)[O-])cc1)c1ccccc1.
What is the InChIKey of 4-(4-chloro-2-nitrophenoxy)-N-[(R)-(1-methylimidazol-2-yl)-phenylmethyl]benzamide?
The InChIKey is PTJSSIYFHPIXKZ-JOCHJYFZSA-N. The full InChI is InChI=1S/C24H19ClN4O4/c1-28-14-13-26-23(28)22(16-5-3-2-4-6-16)27-24(30)17-7-10-19(11-8-17)33-21-12-9-18(25)15-20(21)29(31)32/h2-15,22H,1H3,(H,27,30)/t22-/m1/s1.
What are the key properties of 4-(4-chloro-2-nitrophenoxy)-N-[(R)-(1-methylimidazol-2-yl)-phenylmethyl]benzamide?
4-(4-chloro-2-nitrophenoxy)-N-[(R)-(1-methylimidazol-2-yl)-phenylmethyl]benzamide has a molecular weight of 462.89 g/mol, XLogP of 5.29, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chloro-2-nitrophenoxy)-N-[(R)-(1-methylimidazol-2-yl)-phenylmethyl]benzamide is sourced from PubChem (CID 31357334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).