4-chloro-N-[3-cyclohexyl-1-(4-hydroxyphenyl)-2-oxopropyl]-N-(3,4-dimethoxyphenyl)-2-nitrobenzamide

C30H31ClN2O7 — CID 153155194

IUPAC4-chloro-N-[3-cyclohexyl-1-(4-hydroxyphenyl)-2-oxopropyl]-N-(3,4-dimethoxyphenyl)-2-nitrobenzamide
SMILESCOc1ccc(N(C(=O)c2ccc(Cl)cc2[N+](=O)[O-])C(C(=O)CC2CCCCC2)c2ccc(O)cc2)cc1OC
InChIInChI=1S/C30H31ClN2O7/c1-39-27-15-11-22(18-28(27)40-2)32(30(36)24-14-10-21(31)17-25(24)33(37)38)29(20-8-12-23(34)13-9-20)26(35)16-19-6-4-3-5-7-19/h8-15,17-19,29,34H,3-7,16H2,1-2H3
InChIKeyWBGHZGPVCUOXOQ-UHFFFAOYSA-N
MW567.04 g/mol
LogP6.90
Rot. Bonds10

About 4-chloro-N-[3-cyclohexyl-1-(4-hydroxyphenyl)-2-oxopropyl]-N-(3,4-dimethoxyphenyl)-2-nitrobenzamide

4-chloro-N-[3-cyclohexyl-1-(4-hydroxyphenyl)-2-oxopropyl]-N-(3,4-dimethoxyphenyl)-2-nitrobenzamide (PubChem CID 153155194) has the molecular formula C30H31ClN2O7 and a molecular weight of 567.04 g/mol. Its IUPAC name is 4-chloro-N-[3-cyclohexyl-1-(4-hydroxyphenyl)-2-oxopropyl]-N-(3,4-dimethoxyphenyl)-2-nitrobenzamide.

Molecular Properties

Compound Name4-chloro-N-[3-cyclohexyl-1-(4-hydroxyphenyl)-2-oxopropyl]-N-(3,4-dimethoxyphenyl)-2-nitrobenzamide
PubChem CID153155194
Molecular FormulaC30H31ClN2O7
Molecular Weight567.04 g/mol
Exact Mass566.18
IUPAC Name4-chloro-N-[3-cyclohexyl-1-(4-hydroxyphenyl)-2-oxopropyl]-N-(3,4-dimethoxyphenyl)-2-nitrobenzamide
SMILESCOc1ccc(N(C(=O)c2ccc(Cl)cc2[N+](=O)[O-])C(C(=O)CC2CCCCC2)c2ccc(O)cc2)cc1OC
InChIInChI=1S/C30H31ClN2O7/c1-39-27-15-11-22(18-28(27)40-2)32(30(36)24-14-10-21(31)17-25(24)33(37)38)29(20-8-12-23(34)13-9-20)26(35)16-19-6-4-3-5-7-19/h8-15,17-19,29,34H,3-7,16H2,1-2H3
InChIKeyWBGHZGPVCUOXOQ-UHFFFAOYSA-N
XLogP6.90
TPSA119.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.04
LogP ≤ 56.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

N-[3-cyclohexyl-1-(4-hydroxyphenyl)-2-oxopropyl]-N-(3,4-dimethoxyphenyl)-2-(1H-indol-3-yl)acetamide
CID 147279854
N-[2-amino-1-cyclohexyl-1-(4-nitrophenyl)-2-oxoethyl]-4-chloro-N-(3,4-dimethoxyphenyl)-2-nitrobenzamide
CID 122437320
2-chloro-N-[3-cyclohexyl-1-(4-nitrophenyl)-2-oxopropyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 147306506
4-chloro-N-(4-hydroxyphenyl)-N-methyl-2-nitrobenzamide
CID 28889464
2-cyclohexyl-1-(4,5-dimethoxy-2-nitrophenyl)ethanone
CID 12630327
4-chloro-N-cyclopropyl-N-[(4-methoxyphenyl)methyl]-2-nitrobenzamide
CID 9298244
N-[2-(cyclohexylamino)-1-(4-nitrophenyl)-2-oxoethyl]-N-(3,4-dimethoxyphenyl)-3-(4-methoxyphenyl)propanamide
CID 122437274
2-(N-[2-(benzotriazol-1-yl)acetyl]-3,4-dimethoxyanilino)-N-cyclohexyl-2-(4-hydroxyphenyl)acetamide
CID 3184682
[1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 4-chloro-2-nitrobenzoate
CID 55512261
2-[(4-chloro-2-nitrobenzoyl)-ethylamino]acetic acid
CID 54900924
5-chloro-N-(cyclohexylmethyl)-2-methoxybenzamide
CID 2666780
4-chloro-N-ethyl-2-nitro-N-[2-oxo-2-(propan-2-ylamino)ethyl]benzamide
CID 51157101

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[3-cyclohexyl-1-(4-hydroxyphenyl)-2-oxopropyl]-N-(3,4-dimethoxyphenyl)-2-nitrobenzamide?
The IUPAC name of 4-chloro-N-[3-cyclohexyl-1-(4-hydroxyphenyl)-2-oxopropyl]-N-(3,4-dimethoxyphenyl)-2-nitrobenzamide (CID 153155194) is 4-chloro-N-[3-cyclohexyl-1-(4-hydroxyphenyl)-2-oxopropyl]-N-(3,4-dimethoxyphenyl)-2-nitrobenzamide.
What is the SMILES notation for 4-chloro-N-[3-cyclohexyl-1-(4-hydroxyphenyl)-2-oxopropyl]-N-(3,4-dimethoxyphenyl)-2-nitrobenzamide?
The canonical SMILES for 4-chloro-N-[3-cyclohexyl-1-(4-hydroxyphenyl)-2-oxopropyl]-N-(3,4-dimethoxyphenyl)-2-nitrobenzamide is COc1ccc(N(C(=O)c2ccc(Cl)cc2[N+](=O)[O-])C(C(=O)CC2CCCCC2)c2ccc(O)cc2)cc1OC.
What is the InChIKey of 4-chloro-N-[3-cyclohexyl-1-(4-hydroxyphenyl)-2-oxopropyl]-N-(3,4-dimethoxyphenyl)-2-nitrobenzamide?
The InChIKey is WBGHZGPVCUOXOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31ClN2O7/c1-39-27-15-11-22(18-28(27)40-2)32(30(36)24-14-10-21(31)17-25(24)33(37)38)29(20-8-12-23(34)13-9-20)26(35)16-19-6-4-3-5-7-19/h8-15,17-19,29,34H,3-7,16H2,1-2H3.
What are the key properties of 4-chloro-N-[3-cyclohexyl-1-(4-hydroxyphenyl)-2-oxopropyl]-N-(3,4-dimethoxyphenyl)-2-nitrobenzamide?
4-chloro-N-[3-cyclohexyl-1-(4-hydroxyphenyl)-2-oxopropyl]-N-(3,4-dimethoxyphenyl)-2-nitrobenzamide has a molecular weight of 567.04 g/mol, XLogP of 6.90, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[3-cyclohexyl-1-(4-hydroxyphenyl)-2-oxopropyl]-N-(3,4-dimethoxyphenyl)-2-nitrobenzamide is sourced from PubChem (CID 153155194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).