(E)-3-[3,4-bis(phenylmethoxy)phenyl]-2-cyano-N-cyclopropylprop-2-enamide

C27H24N2O3 — CID 35746509

IUPAC(E)-3-[3,4-bis(phenylmethoxy)phenyl]-2-cyano-N-cyclopropylprop-2-enamide
SMILESN#C/C(=C\c1ccc(OCc2ccccc2)c(OCc2ccccc2)c1)C(=O)NC1CC1
InChIInChI=1S/C27H24N2O3/c28-17-23(27(30)29-24-12-13-24)15-22-11-14-25(31-18-20-7-3-1-4-8-20)26(16-22)32-19-21-9-5-2-6-10-21/h1-11,14-16,24H,12-13,18-19H2,(H,29,30)/b23-15+
InChIKeyBRCBVVNJNUQNSH-HZHRSRAPSA-N
MW424.50 g/mol
LogP5.03
Rot. Bonds9

About (E)-3-[3,4-bis(phenylmethoxy)phenyl]-2-cyano-N-cyclopropylprop-2-enamide

(E)-3-[3,4-bis(phenylmethoxy)phenyl]-2-cyano-N-cyclopropylprop-2-enamide (PubChem CID 35746509) has the molecular formula C27H24N2O3 and a molecular weight of 424.50 g/mol. Its IUPAC name is (E)-3-[3,4-bis(phenylmethoxy)phenyl]-2-cyano-N-cyclopropylprop-2-enamide.

Molecular Properties

Compound Name(E)-3-[3,4-bis(phenylmethoxy)phenyl]-2-cyano-N-cyclopropylprop-2-enamide
PubChem CID35746509
Molecular FormulaC27H24N2O3
Molecular Weight424.50 g/mol
Exact Mass424.18
IUPAC Name(E)-3-[3,4-bis(phenylmethoxy)phenyl]-2-cyano-N-cyclopropylprop-2-enamide
SMILESN#C/C(=C\c1ccc(OCc2ccccc2)c(OCc2ccccc2)c1)C(=O)NC1CC1
InChIInChI=1S/C27H24N2O3/c28-17-23(27(30)29-24-12-13-24)15-22-11-14-25(31-18-20-7-3-1-4-8-20)26(16-22)32-19-21-9-5-2-6-10-21/h1-11,14-16,24H,12-13,18-19H2,(H,29,30)/b23-15+
InChIKeyBRCBVVNJNUQNSH-HZHRSRAPSA-N
XLogP5.03
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.50
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

(E)-2-cyano-N-cyclohexyl-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enamide
CID 7784022
(Z)-2-cyano-N-cyclopentyl-3-[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]prop-2-enamide
CID 124651952
4-[[4-[(Z)-2-cyano-3-(cyclopentylamino)-3-oxoprop-1-enyl]-2-methoxyphenoxy]methyl]benzoic acid
CID 126198729
(Z)-2-cyano-N-cyclopentyl-3-[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]prop-2-enamide
CID 124651956
(Z)-3-[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]-2-cyano-N-cyclopentylprop-2-enamide
CID 126200801
(Z)-2-cyano-N-cyclopentyl-3-[3-ethoxy-4-(naphthalen-2-ylmethoxy)phenyl]prop-2-enamide
CID 126196687
(E)-3-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]-2-cyano-N-cyclohexylprop-2-enamide
CID 6050634
3-[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]-2-cyano-N-cyclohexylprop-2-enamide
CID 3844707
(E)-2-cyano-N-cyclopropyl-3-(3-ethoxy-4-propoxyphenyl)prop-2-enamide
CID 6085512
4-[[4-[(E)-2-cyano-3-(cyclohexylamino)-3-oxoprop-1-enyl]-2-methoxyphenoxy]methyl]benzoate
CID 2269013
(E)-3-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-2-cyano-N-cyclopentylprop-2-enamide
CID 44808060
(E)-3-[4-[2-(2-chlorophenoxy)ethoxy]-3-ethoxyphenyl]-2-cyano-N-cyclopropylprop-2-enamide
CID 126213610

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3,4-bis(phenylmethoxy)phenyl]-2-cyano-N-cyclopropylprop-2-enamide?
The IUPAC name of (E)-3-[3,4-bis(phenylmethoxy)phenyl]-2-cyano-N-cyclopropylprop-2-enamide (CID 35746509) is (E)-3-[3,4-bis(phenylmethoxy)phenyl]-2-cyano-N-cyclopropylprop-2-enamide.
What is the SMILES notation for (E)-3-[3,4-bis(phenylmethoxy)phenyl]-2-cyano-N-cyclopropylprop-2-enamide?
The canonical SMILES for (E)-3-[3,4-bis(phenylmethoxy)phenyl]-2-cyano-N-cyclopropylprop-2-enamide is N#C/C(=C\c1ccc(OCc2ccccc2)c(OCc2ccccc2)c1)C(=O)NC1CC1.
What is the InChIKey of (E)-3-[3,4-bis(phenylmethoxy)phenyl]-2-cyano-N-cyclopropylprop-2-enamide?
The InChIKey is BRCBVVNJNUQNSH-HZHRSRAPSA-N. The full InChI is InChI=1S/C27H24N2O3/c28-17-23(27(30)29-24-12-13-24)15-22-11-14-25(31-18-20-7-3-1-4-8-20)26(16-22)32-19-21-9-5-2-6-10-21/h1-11,14-16,24H,12-13,18-19H2,(H,29,30)/b23-15+.
What are the key properties of (E)-3-[3,4-bis(phenylmethoxy)phenyl]-2-cyano-N-cyclopropylprop-2-enamide?
(E)-3-[3,4-bis(phenylmethoxy)phenyl]-2-cyano-N-cyclopropylprop-2-enamide has a molecular weight of 424.50 g/mol, XLogP of 5.03, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3,4-bis(phenylmethoxy)phenyl]-2-cyano-N-cyclopropylprop-2-enamide is sourced from PubChem (CID 35746509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).