ethyl N-[(Z)-2-cyano-3-(4-phenylmethoxyphenyl)prop-2-enoyl]carbamate

C20H18N2O4 — CID 177387201

IUPACethyl N-[(Z)-2-cyano-3-(4-phenylmethoxyphenyl)prop-2-enoyl]carbamate
SMILESCCOC(=O)NC(=O)/C(C#N)=C\c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C20H18N2O4/c1-2-25-20(24)22-19(23)17(13-21)12-15-8-10-18(11-9-15)26-14-16-6-4-3-5-7-16/h3-12H,2,14H2,1H3,(H,22,23,24)/b17-12-
InChIKeySYLADPLLRDSKAN-ATVHPVEESA-N
MW350.37 g/mol
LogP3.45
Rot. Bonds6

About ethyl N-[(Z)-2-cyano-3-(4-phenylmethoxyphenyl)prop-2-enoyl]carbamate

ethyl N-[(Z)-2-cyano-3-(4-phenylmethoxyphenyl)prop-2-enoyl]carbamate (PubChem CID 177387201) has the molecular formula C20H18N2O4 and a molecular weight of 350.37 g/mol. Its IUPAC name is ethyl N-[(Z)-2-cyano-3-(4-phenylmethoxyphenyl)prop-2-enoyl]carbamate.

Molecular Properties

Compound Nameethyl N-[(Z)-2-cyano-3-(4-phenylmethoxyphenyl)prop-2-enoyl]carbamate
PubChem CID177387201
Molecular FormulaC20H18N2O4
Molecular Weight350.37 g/mol
Exact Mass350.13
IUPAC Nameethyl N-[(Z)-2-cyano-3-(4-phenylmethoxyphenyl)prop-2-enoyl]carbamate
SMILESCCOC(=O)NC(=O)/C(C#N)=C\c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C20H18N2O4/c1-2-25-20(24)22-19(23)17(13-21)12-15-8-10-18(11-9-15)26-14-16-6-4-3-5-7-16/h3-12H,2,14H2,1H3,(H,22,23,24)/b17-12-
InChIKeySYLADPLLRDSKAN-ATVHPVEESA-N
XLogP3.45
TPSA88.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.37
LogP ≤ 53.45
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

ethyl N-[(E)-2-cyano-3-(4-propoxyphenyl)prop-2-enoyl]carbamate
CID 102425102
ethyl N-[2-cyano-3-(4-methoxyphenyl)prop-2-enoyl]carbamate
CID 3903053
ethyl N-[(E)-2-cyano-3-(4-hexoxyphenyl)prop-2-enoyl]carbamate
CID 102425104
(Z)-2-cyano-N-(2-methylphenyl)-3-(4-phenylmethoxyphenyl)prop-2-enamide
CID 98859448
(Z)-2-cyano-3-(4-phenylmethoxyphenyl)prop-2-enoic acid
CID 17370059
ethyl N-[(E)-3-(4-butylphenyl)-2-cyanoprop-2-enoyl]carbamate
CID 102425096
4-[[(E)-2-cyano-3-(4-phenylmethoxyphenyl)prop-2-enoyl]amino]benzoic acid
CID 2435484
4-[[4-(2-cyano-3-ethoxy-3-oxoprop-1-enyl)phenoxy]methyl]benzoic acid
CID 3819103
butyl 4-[[(Z)-2-cyano-3-(4-phenylmethoxyphenyl)prop-2-enoyl]amino]benzoate
CID 18558485
(Z)-2-cyano-N-(4-ethoxyphenyl)-3-[4-[(4-methylphenyl)methoxy]phenyl]prop-2-enamide
CID 124651936
(E)-N-benzyl-3-[4-[(4-chlorophenyl)methoxy]phenyl]-2-cyanoprop-2-enamide
CID 21207083
2-[[(E)-2-cyano-3-(4-phenylmethoxyphenyl)prop-2-enoyl]amino]benzoate
CID 7028674

Frequently Asked Questions

What is the IUPAC name of ethyl N-[(Z)-2-cyano-3-(4-phenylmethoxyphenyl)prop-2-enoyl]carbamate?
The IUPAC name of ethyl N-[(Z)-2-cyano-3-(4-phenylmethoxyphenyl)prop-2-enoyl]carbamate (CID 177387201) is ethyl N-[(Z)-2-cyano-3-(4-phenylmethoxyphenyl)prop-2-enoyl]carbamate.
What is the SMILES notation for ethyl N-[(Z)-2-cyano-3-(4-phenylmethoxyphenyl)prop-2-enoyl]carbamate?
The canonical SMILES for ethyl N-[(Z)-2-cyano-3-(4-phenylmethoxyphenyl)prop-2-enoyl]carbamate is CCOC(=O)NC(=O)/C(C#N)=C\c1ccc(OCc2ccccc2)cc1.
What is the InChIKey of ethyl N-[(Z)-2-cyano-3-(4-phenylmethoxyphenyl)prop-2-enoyl]carbamate?
The InChIKey is SYLADPLLRDSKAN-ATVHPVEESA-N. The full InChI is InChI=1S/C20H18N2O4/c1-2-25-20(24)22-19(23)17(13-21)12-15-8-10-18(11-9-15)26-14-16-6-4-3-5-7-16/h3-12H,2,14H2,1H3,(H,22,23,24)/b17-12-.
What are the key properties of ethyl N-[(Z)-2-cyano-3-(4-phenylmethoxyphenyl)prop-2-enoyl]carbamate?
ethyl N-[(Z)-2-cyano-3-(4-phenylmethoxyphenyl)prop-2-enoyl]carbamate has a molecular weight of 350.37 g/mol, XLogP of 3.45, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[(Z)-2-cyano-3-(4-phenylmethoxyphenyl)prop-2-enoyl]carbamate is sourced from PubChem (CID 177387201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).