3-chloro-N-[1-cyano-3,3-dimethyl-1-(4-phenylphenyl)but-1-en-2-yl]-4-phenylmethoxybenzamide

C33H29ClN2O2 — CID 85142522

IUPAC3-chloro-N-[1-cyano-3,3-dimethyl-1-(4-phenylphenyl)but-1-en-2-yl]-4-phenylmethoxybenzamide
SMILESCC(C)(C)C(NC(=O)c1ccc(OCc2ccccc2)c(Cl)c1)=C(C#N)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C33H29ClN2O2/c1-33(2,3)31(28(21-35)26-16-14-25(15-17-26)24-12-8-5-9-13-24)36-32(37)27-18-19-30(29(34)20-27)38-22-23-10-6-4-7-11-23/h4-20H,22H2,1-3H3,(H,36,37)
InChIKeyXPGIZJLQZDDTBL-UHFFFAOYSA-N
MW521.06 g/mol
LogP8.30
Rot. Bonds7

About 3-chloro-N-[1-cyano-3,3-dimethyl-1-(4-phenylphenyl)but-1-en-2-yl]-4-phenylmethoxybenzamide

3-chloro-N-[1-cyano-3,3-dimethyl-1-(4-phenylphenyl)but-1-en-2-yl]-4-phenylmethoxybenzamide (PubChem CID 85142522) has the molecular formula C33H29ClN2O2 and a molecular weight of 521.06 g/mol. Its IUPAC name is 3-chloro-N-[1-cyano-3,3-dimethyl-1-(4-phenylphenyl)but-1-en-2-yl]-4-phenylmethoxybenzamide.

Molecular Properties

Compound Name3-chloro-N-[1-cyano-3,3-dimethyl-1-(4-phenylphenyl)but-1-en-2-yl]-4-phenylmethoxybenzamide
PubChem CID85142522
Molecular FormulaC33H29ClN2O2
Molecular Weight521.06 g/mol
Exact Mass520.19
IUPAC Name3-chloro-N-[1-cyano-3,3-dimethyl-1-(4-phenylphenyl)but-1-en-2-yl]-4-phenylmethoxybenzamide
SMILESCC(C)(C)C(NC(=O)c1ccc(OCc2ccccc2)c(Cl)c1)=C(C#N)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C33H29ClN2O2/c1-33(2,3)31(28(21-35)26-16-14-25(15-17-26)24-12-8-5-9-13-24)36-32(37)27-18-19-30(29(34)20-27)38-22-23-10-6-4-7-11-23/h4-20H,22H2,1-3H3,(H,36,37)
InChIKeyXPGIZJLQZDDTBL-UHFFFAOYSA-N
XLogP8.30
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.06
LogP ≤ 58.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-4-phenylmethoxybenzoic acid;hydrochloride
CID 67898851
N-[1-cyano-1-(3,5-dimethylphenyl)-3,3-dimethylbut-1-en-2-yl]-3,4-dimethoxybenzamide
CID 72507662
(3-chloro-4-phenylmethoxyphenyl)-cyclopropylmethanone
CID 82550709
4-[(2-chloro-4-cyanophenoxy)methyl]-N-phenylbenzamide
CID 8977230
3-chloro-4-[(3-cyanophenyl)methoxy]benzoic acid
CID 60711872
3-amino-1-(3-chloro-4-phenylmethoxyphenyl)propan-1-one
CID 117468024
3-chloro-4-ethoxy-N-(2-methyl-1-phenylpropan-2-yl)benzamide
CID 100554586
4-methoxy-N-methyl-3-phenylmethoxybenzamide
CID 138553454
3-chloro-4-[(2-cyanophenyl)methoxy]benzoic acid
CID 45286796
methyl 2-(3-chloro-4-phenylmethoxyphenyl)acetate
CID 561937
4-[(4-carbamoylphenyl)methoxy]-3-chlorobenzoic acid
CID 60711874
3-chloro-N'-hydroxy-4-phenylmethoxybenzenecarboximidamide
CID 76899274

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[1-cyano-3,3-dimethyl-1-(4-phenylphenyl)but-1-en-2-yl]-4-phenylmethoxybenzamide?
The IUPAC name of 3-chloro-N-[1-cyano-3,3-dimethyl-1-(4-phenylphenyl)but-1-en-2-yl]-4-phenylmethoxybenzamide (CID 85142522) is 3-chloro-N-[1-cyano-3,3-dimethyl-1-(4-phenylphenyl)but-1-en-2-yl]-4-phenylmethoxybenzamide.
What is the SMILES notation for 3-chloro-N-[1-cyano-3,3-dimethyl-1-(4-phenylphenyl)but-1-en-2-yl]-4-phenylmethoxybenzamide?
The canonical SMILES for 3-chloro-N-[1-cyano-3,3-dimethyl-1-(4-phenylphenyl)but-1-en-2-yl]-4-phenylmethoxybenzamide is CC(C)(C)C(NC(=O)c1ccc(OCc2ccccc2)c(Cl)c1)=C(C#N)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of 3-chloro-N-[1-cyano-3,3-dimethyl-1-(4-phenylphenyl)but-1-en-2-yl]-4-phenylmethoxybenzamide?
The InChIKey is XPGIZJLQZDDTBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29ClN2O2/c1-33(2,3)31(28(21-35)26-16-14-25(15-17-26)24-12-8-5-9-13-24)36-32(37)27-18-19-30(29(34)20-27)38-22-23-10-6-4-7-11-23/h4-20H,22H2,1-3H3,(H,36,37).
What are the key properties of 3-chloro-N-[1-cyano-3,3-dimethyl-1-(4-phenylphenyl)but-1-en-2-yl]-4-phenylmethoxybenzamide?
3-chloro-N-[1-cyano-3,3-dimethyl-1-(4-phenylphenyl)but-1-en-2-yl]-4-phenylmethoxybenzamide has a molecular weight of 521.06 g/mol, XLogP of 8.30, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[1-cyano-3,3-dimethyl-1-(4-phenylphenyl)but-1-en-2-yl]-4-phenylmethoxybenzamide is sourced from PubChem (CID 85142522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).