ethyl (Z)-3-[2-(3-chloro-N-methylanilino)phenyl]-2-hydroxyprop-2-enoate

C18H18ClNO3 — CID 102049965

IUPACethyl (Z)-3-[2-(3-chloro-N-methylanilino)phenyl]-2-hydroxyprop-2-enoate
SMILESCCOC(=O)/C(O)=C/c1ccccc1N(C)c1cccc(Cl)c1
InChIInChI=1S/C18H18ClNO3/c1-3-23-18(22)17(21)11-13-7-4-5-10-16(13)20(2)15-9-6-8-14(19)12-15/h4-12,21H,3H2,1-2H3/b17-11-
InChIKeyRMDLUMKYPNFCPE-BOPFTXTBSA-N
MW331.80 g/mol
LogP4.57
Rot. Bonds5

About ethyl (Z)-3-[2-(3-chloro-N-methylanilino)phenyl]-2-hydroxyprop-2-enoate

ethyl (Z)-3-[2-(3-chloro-N-methylanilino)phenyl]-2-hydroxyprop-2-enoate (PubChem CID 102049965) has the molecular formula C18H18ClNO3 and a molecular weight of 331.80 g/mol. Its IUPAC name is ethyl (Z)-3-[2-(3-chloro-N-methylanilino)phenyl]-2-hydroxyprop-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-3-[2-(3-chloro-N-methylanilino)phenyl]-2-hydroxyprop-2-enoate
PubChem CID102049965
Molecular FormulaC18H18ClNO3
Molecular Weight331.80 g/mol
Exact Mass331.10
IUPAC Nameethyl (Z)-3-[2-(3-chloro-N-methylanilino)phenyl]-2-hydroxyprop-2-enoate
SMILESCCOC(=O)/C(O)=C/c1ccccc1N(C)c1cccc(Cl)c1
InChIInChI=1S/C18H18ClNO3/c1-3-23-18(22)17(21)11-13-7-4-5-10-16(13)20(2)15-9-6-8-14(19)12-15/h4-12,21H,3H2,1-2H3/b17-11-
InChIKeyRMDLUMKYPNFCPE-BOPFTXTBSA-N
XLogP4.57
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.80
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl (E)-2-(3-chloro-N-methylanilino)-3-hydroxy-3-phenylprop-2-enoate
CID 54749765
ethyl (Z)-3-(2-bromophenyl)-2-hydroxyprop-2-enoate
CID 67118147
ethyl (Z)-4-(N-amino-3-chloroanilino)-4-(3-chlorophenyl)-2-methylidenebut-3-enoate
CID 89149958
diethyl 2-[(3-chlorophenyl)-phenylmethylidene]propanedioate
CID 11462500
ethyl 4-(3-chlorophenyl)-2-[methoxy(methyl)amino]-4-oxobut-2-enoate
CID 140584047
ethyl (E)-3-(3-chlorophenyl)-2-phenylselanylprop-2-enoate
CID 6110099
2-(3-chloro-N-(3-ethoxy-3-oxopropyl)anilino)acetic acid
CID 23052891
diethyl (Z)-2-[benzoyl-[(E)-(3-chlorophenyl)methylideneamino]amino]but-2-enedioate
CID 46918444
4-(3-chlorophenyl)-3-ethoxycarbonylbut-3-enoic acid
CID 139765791
ethyl (Z)-3-(2-chlorophenyl)-2-fluoroprop-2-enoate
CID 101333146
ethyl (Z)-2-chloro-3-(N-methylanilino)prop-2-enoate
CID 122216502
3-(2-chloro-N-methylanilino)benzoic acid
CID 117029299

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-3-[2-(3-chloro-N-methylanilino)phenyl]-2-hydroxyprop-2-enoate?
The IUPAC name of ethyl (Z)-3-[2-(3-chloro-N-methylanilino)phenyl]-2-hydroxyprop-2-enoate (CID 102049965) is ethyl (Z)-3-[2-(3-chloro-N-methylanilino)phenyl]-2-hydroxyprop-2-enoate.
What is the SMILES notation for ethyl (Z)-3-[2-(3-chloro-N-methylanilino)phenyl]-2-hydroxyprop-2-enoate?
The canonical SMILES for ethyl (Z)-3-[2-(3-chloro-N-methylanilino)phenyl]-2-hydroxyprop-2-enoate is CCOC(=O)/C(O)=C/c1ccccc1N(C)c1cccc(Cl)c1.
What is the InChIKey of ethyl (Z)-3-[2-(3-chloro-N-methylanilino)phenyl]-2-hydroxyprop-2-enoate?
The InChIKey is RMDLUMKYPNFCPE-BOPFTXTBSA-N. The full InChI is InChI=1S/C18H18ClNO3/c1-3-23-18(22)17(21)11-13-7-4-5-10-16(13)20(2)15-9-6-8-14(19)12-15/h4-12,21H,3H2,1-2H3/b17-11-.
What are the key properties of ethyl (Z)-3-[2-(3-chloro-N-methylanilino)phenyl]-2-hydroxyprop-2-enoate?
ethyl (Z)-3-[2-(3-chloro-N-methylanilino)phenyl]-2-hydroxyprop-2-enoate has a molecular weight of 331.80 g/mol, XLogP of 4.57, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-3-[2-(3-chloro-N-methylanilino)phenyl]-2-hydroxyprop-2-enoate is sourced from PubChem (CID 102049965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).