N-[4-(4-chlorophenoxy)-2-methylphenyl]-2-cyano-3-cyclopropyl-3-hydroxyprop-2-enamide

C20H17ClN2O3 — CID 67748955

IUPACN-[4-(4-chlorophenoxy)-2-methylphenyl]-2-cyano-3-cyclopropyl-3-hydroxyprop-2-enamide
SMILESCc1cc(Oc2ccc(Cl)cc2)ccc1NC(=O)C(C#N)=C(O)C1CC1
InChIInChI=1S/C20H17ClN2O3/c1-12-10-16(26-15-6-4-14(21)5-7-15)8-9-18(12)23-20(25)17(11-22)19(24)13-2-3-13/h4-10,13,24H,2-3H2,1H3,(H,23,25)
InChIKeyNFSUSLCPRARBCN-UHFFFAOYSA-N
MW368.82 g/mol
LogP5.12
Rot. Bonds5

About N-[4-(4-chlorophenoxy)-2-methylphenyl]-2-cyano-3-cyclopropyl-3-hydroxyprop-2-enamide

N-[4-(4-chlorophenoxy)-2-methylphenyl]-2-cyano-3-cyclopropyl-3-hydroxyprop-2-enamide (PubChem CID 67748955) has the molecular formula C20H17ClN2O3 and a molecular weight of 368.82 g/mol. Its IUPAC name is N-[4-(4-chlorophenoxy)-2-methylphenyl]-2-cyano-3-cyclopropyl-3-hydroxyprop-2-enamide.

Molecular Properties

Compound NameN-[4-(4-chlorophenoxy)-2-methylphenyl]-2-cyano-3-cyclopropyl-3-hydroxyprop-2-enamide
PubChem CID67748955
Molecular FormulaC20H17ClN2O3
Molecular Weight368.82 g/mol
Exact Mass368.09
IUPAC NameN-[4-(4-chlorophenoxy)-2-methylphenyl]-2-cyano-3-cyclopropyl-3-hydroxyprop-2-enamide
SMILESCc1cc(Oc2ccc(Cl)cc2)ccc1NC(=O)C(C#N)=C(O)C1CC1
InChIInChI=1S/C20H17ClN2O3/c1-12-10-16(26-15-6-4-14(21)5-7-15)8-9-18(12)23-20(25)17(11-22)19(24)13-2-3-13/h4-10,13,24H,2-3H2,1H3,(H,23,25)
InChIKeyNFSUSLCPRARBCN-UHFFFAOYSA-N
XLogP5.12
TPSA82.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.82
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-(4-chloro-2-methylphenyl)-2-cyano-3-cyclopropyl-3-hydroxyprop-2-enamide
CID 67710255
N-[4-(4-bromophenoxy)-2-methylphenyl]-2-cyanoacetamide
CID 168521022
N-[2-amino-4-(4-chlorophenoxy)phenyl]acetamide
CID 70625641
(Z)-3-(4-chlorophenyl)-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide
CID 2359124
(Z)-2-cyano-3-hydroxy-N-[3-methyl-4-(trifluoromethyl)phenyl]-3-(2,2,3,3-tetradeuteriocyclopropyl)prop-2-enamide
CID 169442836
methyl 2-[4-(4-chlorophenoxy)-2-methylphenyl]prop-2-enoate
CID 142588747
2-[2-methyl-4-[4-(trifluoromethyl)phenoxy]anilino]ethene-1,1,2-tricarbonitrile
CID 168609850
N-(2-methyl-4-phenoxyphenyl)-2-pyrrolidin-1-ylacetamide;hydrochloride
CID 3046004
2-chloro-N-[4-(4-cyanophenoxy)-2-methylphenyl]-4-nitrobenzamide
CID 60578060
(Z)-N-(2-chlorophenyl)-2-cyano-3-hydroxybut-2-enamide
CID 54683944
N-(4-chloro-2-methylphenyl)-4-(cyclopropanecarbonyl)piperazine-1-carboxamide
CID 47031993
N'-(4-chloro-2-methylphenyl)-N-(2-hydroxycyclohexyl)oxamide
CID 111798227

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-chlorophenoxy)-2-methylphenyl]-2-cyano-3-cyclopropyl-3-hydroxyprop-2-enamide?
The IUPAC name of N-[4-(4-chlorophenoxy)-2-methylphenyl]-2-cyano-3-cyclopropyl-3-hydroxyprop-2-enamide (CID 67748955) is N-[4-(4-chlorophenoxy)-2-methylphenyl]-2-cyano-3-cyclopropyl-3-hydroxyprop-2-enamide.
What is the SMILES notation for N-[4-(4-chlorophenoxy)-2-methylphenyl]-2-cyano-3-cyclopropyl-3-hydroxyprop-2-enamide?
The canonical SMILES for N-[4-(4-chlorophenoxy)-2-methylphenyl]-2-cyano-3-cyclopropyl-3-hydroxyprop-2-enamide is Cc1cc(Oc2ccc(Cl)cc2)ccc1NC(=O)C(C#N)=C(O)C1CC1.
What is the InChIKey of N-[4-(4-chlorophenoxy)-2-methylphenyl]-2-cyano-3-cyclopropyl-3-hydroxyprop-2-enamide?
The InChIKey is NFSUSLCPRARBCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN2O3/c1-12-10-16(26-15-6-4-14(21)5-7-15)8-9-18(12)23-20(25)17(11-22)19(24)13-2-3-13/h4-10,13,24H,2-3H2,1H3,(H,23,25).
What are the key properties of N-[4-(4-chlorophenoxy)-2-methylphenyl]-2-cyano-3-cyclopropyl-3-hydroxyprop-2-enamide?
N-[4-(4-chlorophenoxy)-2-methylphenyl]-2-cyano-3-cyclopropyl-3-hydroxyprop-2-enamide has a molecular weight of 368.82 g/mol, XLogP of 5.12, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-chlorophenoxy)-2-methylphenyl]-2-cyano-3-cyclopropyl-3-hydroxyprop-2-enamide is sourced from PubChem (CID 67748955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).