2-cyano-3-[2-[(3-methoxy-4-phenylmethoxyphenyl)methoxy]phenyl]-N-phenylprop-2-enamide

C31H26N2O4 — CID 3278161

IUPAC2-cyano-3-[2-[(3-methoxy-4-phenylmethoxyphenyl)methoxy]phenyl]-N-phenylprop-2-enamide
SMILESCOc1cc(COc2ccccc2C=C(C#N)C(=O)Nc2ccccc2)ccc1OCc1ccccc1
InChIInChI=1S/C31H26N2O4/c1-35-30-18-24(16-17-29(30)37-21-23-10-4-2-5-11-23)22-36-28-15-9-8-12-25(28)19-26(20-32)31(34)33-27-13-6-3-7-14-27/h2-19H,21-22H2,1H3,(H,33,34)
InChIKeyMPJRRKLMLMQXGU-UHFFFAOYSA-N
MW490.56 g/mol
LogP6.40
Rot. Bonds10

About 2-cyano-3-[2-[(3-methoxy-4-phenylmethoxyphenyl)methoxy]phenyl]-N-phenylprop-2-enamide

2-cyano-3-[2-[(3-methoxy-4-phenylmethoxyphenyl)methoxy]phenyl]-N-phenylprop-2-enamide (PubChem CID 3278161) has the molecular formula C31H26N2O4 and a molecular weight of 490.56 g/mol. Its IUPAC name is 2-cyano-3-[2-[(3-methoxy-4-phenylmethoxyphenyl)methoxy]phenyl]-N-phenylprop-2-enamide.

Molecular Properties

Compound Name2-cyano-3-[2-[(3-methoxy-4-phenylmethoxyphenyl)methoxy]phenyl]-N-phenylprop-2-enamide
PubChem CID3278161
Molecular FormulaC31H26N2O4
Molecular Weight490.56 g/mol
Exact Mass490.19
IUPAC Name2-cyano-3-[2-[(3-methoxy-4-phenylmethoxyphenyl)methoxy]phenyl]-N-phenylprop-2-enamide
SMILESCOc1cc(COc2ccccc2C=C(C#N)C(=O)Nc2ccccc2)ccc1OCc1ccccc1
InChIInChI=1S/C31H26N2O4/c1-35-30-18-24(16-17-29(30)37-21-23-10-4-2-5-11-23)22-36-28-15-9-8-12-25(28)19-26(20-32)31(34)33-27-13-6-3-7-14-27/h2-19H,21-22H2,1H3,(H,33,34)
InChIKeyMPJRRKLMLMQXGU-UHFFFAOYSA-N
XLogP6.40
TPSA80.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.56
LogP ≤ 56.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-[[4-[(Z)-3-anilino-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenoxy]methyl]benzoic acid
CID 94842961
4-[[(E)-2-cyano-3-(2-phenylmethoxyphenyl)prop-2-enoyl]amino]benzoic acid
CID 7912238
3-(2-bromo-5-methoxy-4-phenylmethoxyphenyl)-2-cyano-N-(4-methylphenyl)prop-2-enamide
CID 3706351
4-[[2-[3-(3-bromoanilino)-2-cyano-3-oxoprop-1-enyl]phenoxy]methyl]benzoic acid
CID 4004936
(E)-2-cyano-3-(3-methoxy-4-phenylmethoxyphenyl)-N-(4-sulfamoylphenyl)prop-2-enamide
CID 1070943
(E)-2-cyano-3-[2-[(4-methylphenyl)methoxy]phenyl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 17276616
2-cyano-3-(2-phenylmethoxyphenyl)-N-pyridin-2-ylprop-2-enamide
CID 4878324
(Z)-2-cyano-3-(2-ethoxy-3-methoxyphenyl)-N-phenylprop-2-enamide
CID 19183626
(Z)-2-cyano-3-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]-N-(4-methoxyphenyl)prop-2-enamide
CID 92898706
(E)-3-[2-(2-anilino-2-oxoethoxy)phenyl]-2-cyano-N-(4-methoxyphenyl)prop-2-enamide
CID 126053567
2-cyano-3-[2-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]-N-phenylprop-2-enamide
CID 3402415
2-cyano-N-[4-[(2,6-dimethylphenyl)sulfamoyl]phenyl]-3-(2-phenylmethoxyphenyl)prop-2-enamide
CID 4662351

Frequently Asked Questions

What is the IUPAC name of 2-cyano-3-[2-[(3-methoxy-4-phenylmethoxyphenyl)methoxy]phenyl]-N-phenylprop-2-enamide?
The IUPAC name of 2-cyano-3-[2-[(3-methoxy-4-phenylmethoxyphenyl)methoxy]phenyl]-N-phenylprop-2-enamide (CID 3278161) is 2-cyano-3-[2-[(3-methoxy-4-phenylmethoxyphenyl)methoxy]phenyl]-N-phenylprop-2-enamide.
What is the SMILES notation for 2-cyano-3-[2-[(3-methoxy-4-phenylmethoxyphenyl)methoxy]phenyl]-N-phenylprop-2-enamide?
The canonical SMILES for 2-cyano-3-[2-[(3-methoxy-4-phenylmethoxyphenyl)methoxy]phenyl]-N-phenylprop-2-enamide is COc1cc(COc2ccccc2C=C(C#N)C(=O)Nc2ccccc2)ccc1OCc1ccccc1.
What is the InChIKey of 2-cyano-3-[2-[(3-methoxy-4-phenylmethoxyphenyl)methoxy]phenyl]-N-phenylprop-2-enamide?
The InChIKey is MPJRRKLMLMQXGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26N2O4/c1-35-30-18-24(16-17-29(30)37-21-23-10-4-2-5-11-23)22-36-28-15-9-8-12-25(28)19-26(20-32)31(34)33-27-13-6-3-7-14-27/h2-19H,21-22H2,1H3,(H,33,34).
What are the key properties of 2-cyano-3-[2-[(3-methoxy-4-phenylmethoxyphenyl)methoxy]phenyl]-N-phenylprop-2-enamide?
2-cyano-3-[2-[(3-methoxy-4-phenylmethoxyphenyl)methoxy]phenyl]-N-phenylprop-2-enamide has a molecular weight of 490.56 g/mol, XLogP of 6.40, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-3-[2-[(3-methoxy-4-phenylmethoxyphenyl)methoxy]phenyl]-N-phenylprop-2-enamide is sourced from PubChem (CID 3278161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).