(2-chloro-3-methoxyphenyl) 2-(dimethylaminomethylidene)butanoate

C14H18ClNO3 — CID 174494070

IUPAC(2-chloro-3-methoxyphenyl) 2-(dimethylaminomethylidene)butanoate
SMILESCCC(=CN(C)C)C(=O)Oc1cccc(OC)c1Cl
InChIInChI=1S/C14H18ClNO3/c1-5-10(9-16(2)3)14(17)19-12-8-6-7-11(18-4)13(12)15/h6-9H,5H2,1-4H3
InChIKeyBUENSVFKYPJMGP-UHFFFAOYSA-N
MW283.75 g/mol
LogP3.11
Rot. Bonds5

About (2-chloro-3-methoxyphenyl) 2-(dimethylaminomethylidene)butanoate

(2-chloro-3-methoxyphenyl) 2-(dimethylaminomethylidene)butanoate (PubChem CID 174494070) has the molecular formula C14H18ClNO3 and a molecular weight of 283.75 g/mol. Its IUPAC name is (2-chloro-3-methoxyphenyl) 2-(dimethylaminomethylidene)butanoate.

Molecular Properties

Compound Name(2-chloro-3-methoxyphenyl) 2-(dimethylaminomethylidene)butanoate
PubChem CID174494070
Molecular FormulaC14H18ClNO3
Molecular Weight283.75 g/mol
Exact Mass283.10
IUPAC Name(2-chloro-3-methoxyphenyl) 2-(dimethylaminomethylidene)butanoate
SMILESCCC(=CN(C)C)C(=O)Oc1cccc(OC)c1Cl
InChIInChI=1S/C14H18ClNO3/c1-5-10(9-16(2)3)14(17)19-12-8-6-7-11(18-4)13(12)15/h6-9H,5H2,1-4H3
InChIKeyBUENSVFKYPJMGP-UHFFFAOYSA-N
XLogP3.11
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.75
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(2-chloro-6-methoxyphenyl) propanoate
CID 67392608
S-(2-chloro-3-methoxyphenyl) N,N-dimethylcarbamothioate
CID 13290188
(E)-4-(2,6-dimethoxyphenyl)-2-ethylbut-2-enoic acid
CID 67666661
methyl 2-chloro-3-methoxybenzoate
CID 10262208
1-N',2-N'-bis(2-chloro-3-methoxyphenyl)ethanedihydrazide
CID 138620035
(Z)-3-[3-(2-chloro-3-methoxyphenyl)-4-methyl-1,2-oxazol-5-yl]-4-(dimethylamino)but-3-en-2-one
CID 167186418
1-(2,6-dimethoxyphenyl)decan-1-one
CID 114966448
N-(2-chloro-3-methoxyphenyl)-3,3-diethoxypropanamide
CID 177312801
[2-chloro-3-(2-methylpropyl)phenyl] propanoate
CID 67822208
2-ethyl-4-(2-methoxyphenoxy)but-2-enoic acid
CID 77100481
1-(2-chloro-6-methoxyphenyl)-5-phosphanylpentan-1-one
CID 174476921
2-(2-methoxyphenoxy)-2-oxoacetic acid
CID 14886364

Frequently Asked Questions

What is the IUPAC name of (2-chloro-3-methoxyphenyl) 2-(dimethylaminomethylidene)butanoate?
The IUPAC name of (2-chloro-3-methoxyphenyl) 2-(dimethylaminomethylidene)butanoate (CID 174494070) is (2-chloro-3-methoxyphenyl) 2-(dimethylaminomethylidene)butanoate.
What is the SMILES notation for (2-chloro-3-methoxyphenyl) 2-(dimethylaminomethylidene)butanoate?
The canonical SMILES for (2-chloro-3-methoxyphenyl) 2-(dimethylaminomethylidene)butanoate is CCC(=CN(C)C)C(=O)Oc1cccc(OC)c1Cl.
What is the InChIKey of (2-chloro-3-methoxyphenyl) 2-(dimethylaminomethylidene)butanoate?
The InChIKey is BUENSVFKYPJMGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNO3/c1-5-10(9-16(2)3)14(17)19-12-8-6-7-11(18-4)13(12)15/h6-9H,5H2,1-4H3.
What are the key properties of (2-chloro-3-methoxyphenyl) 2-(dimethylaminomethylidene)butanoate?
(2-chloro-3-methoxyphenyl) 2-(dimethylaminomethylidene)butanoate has a molecular weight of 283.75 g/mol, XLogP of 3.11, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-3-methoxyphenyl) 2-(dimethylaminomethylidene)butanoate is sourced from PubChem (CID 174494070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).