(Z)-2-cyano-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-N-(oxolan-2-ylmethyl)prop-2-enamide

C22H20Cl2N2O3 — CID 17278597

IUPAC(Z)-2-cyano-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-N-(oxolan-2-ylmethyl)prop-2-enamide
SMILESN#C/C(=C/c1ccc(OCc2ccc(Cl)c(Cl)c2)cc1)C(=O)NCC1CCCO1
InChIInChI=1S/C22H20Cl2N2O3/c23-20-8-5-16(11-21(20)24)14-29-18-6-3-15(4-7-18)10-17(12-25)22(27)26-13-19-2-1-9-28-19/h3-8,10-11,19H,1-2,9,13-14H2,(H,26,27)/b17-10-
InChIKeyATZUATLKZLYPMV-YVLHZVERSA-N
MW431.32 g/mol
LogP4.77
Rot. Bonds7

About (Z)-2-cyano-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-N-(oxolan-2-ylmethyl)prop-2-enamide

(Z)-2-cyano-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-N-(oxolan-2-ylmethyl)prop-2-enamide (PubChem CID 17278597) has the molecular formula C22H20Cl2N2O3 and a molecular weight of 431.32 g/mol. Its IUPAC name is (Z)-2-cyano-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-N-(oxolan-2-ylmethyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-N-(oxolan-2-ylmethyl)prop-2-enamide
PubChem CID17278597
Molecular FormulaC22H20Cl2N2O3
Molecular Weight431.32 g/mol
Exact Mass430.09
IUPAC Name(Z)-2-cyano-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-N-(oxolan-2-ylmethyl)prop-2-enamide
SMILESN#C/C(=C/c1ccc(OCc2ccc(Cl)c(Cl)c2)cc1)C(=O)NCC1CCCO1
InChIInChI=1S/C22H20Cl2N2O3/c23-20-8-5-16(11-21(20)24)14-29-18-6-3-15(4-7-18)10-17(12-25)22(27)26-13-19-2-1-9-28-19/h3-8,10-11,19H,1-2,9,13-14H2,(H,26,27)/b17-10-
InChIKeyATZUATLKZLYPMV-YVLHZVERSA-N
XLogP4.77
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.32
LogP ≤ 54.77
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

2-cyano-3-(3,4-dichlorophenyl)-N-(oxolan-2-ylmethyl)prop-2-enamide
CID 3118609
3-[[4-[2-cyano-3-oxo-3-(oxolan-2-ylmethylamino)prop-1-enyl]phenoxy]methyl]benzoic acid
CID 3647815
(E)-3-[4-[2-(4-chlorophenoxy)ethoxy]phenyl]-2-cyano-N-[[(2R)-oxolan-2-yl]methyl]prop-2-enamide
CID 126204395
(Z)-2-cyano-N-cyclopentyl-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]prop-2-enamide
CID 17278002
(Z)-3-[4-(2-amino-2-oxoethoxy)phenyl]-2-cyano-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide
CID 768262
(Z)-2-cyano-3-[4-(difluoromethoxy)phenyl]-N-(oxolan-2-ylmethyl)prop-2-enamide
CID 6387176
2-cyano-N-(oxolan-2-ylmethyl)-3-pyridin-4-ylprop-2-enamide
CID 3743804
(Z)-2-cyano-N-[[(2R)-oxolan-2-yl]methyl]-3-phenylprop-2-enamide
CID 2369962
(E)-2-cyano-3-[4-[(4-cyanophenyl)methoxy]-3-methoxyphenyl]-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide
CID 126203400
(E)-2-cyano-3-(3-hydroxyphenyl)-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide
CID 768200
(Z)-N-carbamoyl-2-cyano-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]prop-2-enamide
CID 126250966
2-cyano-N-(oxolan-2-ylmethyl)-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 3118606

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-N-(oxolan-2-ylmethyl)prop-2-enamide?
The IUPAC name of (Z)-2-cyano-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-N-(oxolan-2-ylmethyl)prop-2-enamide (CID 17278597) is (Z)-2-cyano-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-N-(oxolan-2-ylmethyl)prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-N-(oxolan-2-ylmethyl)prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-N-(oxolan-2-ylmethyl)prop-2-enamide is N#C/C(=C/c1ccc(OCc2ccc(Cl)c(Cl)c2)cc1)C(=O)NCC1CCCO1.
What is the InChIKey of (Z)-2-cyano-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-N-(oxolan-2-ylmethyl)prop-2-enamide?
The InChIKey is ATZUATLKZLYPMV-YVLHZVERSA-N. The full InChI is InChI=1S/C22H20Cl2N2O3/c23-20-8-5-16(11-21(20)24)14-29-18-6-3-15(4-7-18)10-17(12-25)22(27)26-13-19-2-1-9-28-19/h3-8,10-11,19H,1-2,9,13-14H2,(H,26,27)/b17-10-.
What are the key properties of (Z)-2-cyano-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-N-(oxolan-2-ylmethyl)prop-2-enamide?
(Z)-2-cyano-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-N-(oxolan-2-ylmethyl)prop-2-enamide has a molecular weight of 431.32 g/mol, XLogP of 4.77, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-N-(oxolan-2-ylmethyl)prop-2-enamide is sourced from PubChem (CID 17278597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).