3-[4-(1-amino-1-oxobutan-2-yl)oxy-3-chloro-5-methoxyphenyl]prop-2-enoic acid

C14H16ClNO5 — CID 76977017

IUPAC3-[4-(1-amino-1-oxobutan-2-yl)oxy-3-chloro-5-methoxyphenyl]prop-2-enoic acid
SMILESCCC(Oc1c(Cl)cc(C=CC(=O)O)cc1OC)C(N)=O
InChIInChI=1S/C14H16ClNO5/c1-3-10(14(16)19)21-13-9(15)6-8(4-5-12(17)18)7-11(13)20-2/h4-7,10H,3H2,1-2H3,(H2,16,19)(H,17,18)
InChIKeyKISQNHSVOAEGDH-UHFFFAOYSA-N
MW313.74 g/mol
LogP2.09
Rot. Bonds7

About 3-[4-(1-amino-1-oxobutan-2-yl)oxy-3-chloro-5-methoxyphenyl]prop-2-enoic acid

3-[4-(1-amino-1-oxobutan-2-yl)oxy-3-chloro-5-methoxyphenyl]prop-2-enoic acid (PubChem CID 76977017) has the molecular formula C14H16ClNO5 and a molecular weight of 313.74 g/mol. Its IUPAC name is 3-[4-(1-amino-1-oxobutan-2-yl)oxy-3-chloro-5-methoxyphenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[4-(1-amino-1-oxobutan-2-yl)oxy-3-chloro-5-methoxyphenyl]prop-2-enoic acid
PubChem CID76977017
Molecular FormulaC14H16ClNO5
Molecular Weight313.74 g/mol
Exact Mass313.07
IUPAC Name3-[4-(1-amino-1-oxobutan-2-yl)oxy-3-chloro-5-methoxyphenyl]prop-2-enoic acid
SMILESCCC(Oc1c(Cl)cc(C=CC(=O)O)cc1OC)C(N)=O
InChIInChI=1S/C14H16ClNO5/c1-3-10(14(16)19)21-13-9(15)6-8(4-5-12(17)18)7-11(13)20-2/h4-7,10H,3H2,1-2H3,(H2,16,19)(H,17,18)
InChIKeyKISQNHSVOAEGDH-UHFFFAOYSA-N
XLogP2.09
TPSA98.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.74
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(Z)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoic acid
CID 2414113
3-(3-chloro-4-ethoxy-5-methoxyphenyl)prop-2-enoic acid
CID 3717954
ethyl 2-(2-chloro-4-formyl-6-methoxyphenoxy)butanoate
CID 64662755
2-[2-chloro-4-(ethylaminomethyl)-6-methoxyphenoxy]butanamide
CID 62899819
2-[2-[(E)-2-carboxyethenyl]-4-chloro-6-methoxyphenoxy]butanoic acid
CID 104666587
(E)-3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)-N-pentan-3-ylprop-2-enamide
CID 24680923
(2R)-2-[[(E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoyl]amino]-3-methylbutanamide
CID 95323151
3-[3-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]prop-2-enoic acid
CID 22687639
(E)-3-(3,5-dichloro-4-ethoxyphenyl)prop-2-enoic acid
CID 900851
3-[3-chloro-4-(1-ethoxy-1-oxobutan-2-yl)oxyphenyl]prop-2-enoic acid
CID 77055262
3-[4-[(4-bromophenyl)methoxy]-3-chloro-5-methoxyphenyl]prop-2-enoic acid
CID 20990656
[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] (E)-3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)prop-2-enoate
CID 7804778

Frequently Asked Questions

What is the IUPAC name of 3-[4-(1-amino-1-oxobutan-2-yl)oxy-3-chloro-5-methoxyphenyl]prop-2-enoic acid?
The IUPAC name of 3-[4-(1-amino-1-oxobutan-2-yl)oxy-3-chloro-5-methoxyphenyl]prop-2-enoic acid (CID 76977017) is 3-[4-(1-amino-1-oxobutan-2-yl)oxy-3-chloro-5-methoxyphenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[4-(1-amino-1-oxobutan-2-yl)oxy-3-chloro-5-methoxyphenyl]prop-2-enoic acid?
The canonical SMILES for 3-[4-(1-amino-1-oxobutan-2-yl)oxy-3-chloro-5-methoxyphenyl]prop-2-enoic acid is CCC(Oc1c(Cl)cc(C=CC(=O)O)cc1OC)C(N)=O.
What is the InChIKey of 3-[4-(1-amino-1-oxobutan-2-yl)oxy-3-chloro-5-methoxyphenyl]prop-2-enoic acid?
The InChIKey is KISQNHSVOAEGDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClNO5/c1-3-10(14(16)19)21-13-9(15)6-8(4-5-12(17)18)7-11(13)20-2/h4-7,10H,3H2,1-2H3,(H2,16,19)(H,17,18).
What are the key properties of 3-[4-(1-amino-1-oxobutan-2-yl)oxy-3-chloro-5-methoxyphenyl]prop-2-enoic acid?
3-[4-(1-amino-1-oxobutan-2-yl)oxy-3-chloro-5-methoxyphenyl]prop-2-enoic acid has a molecular weight of 313.74 g/mol, XLogP of 2.09, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(1-amino-1-oxobutan-2-yl)oxy-3-chloro-5-methoxyphenyl]prop-2-enoic acid is sourced from PubChem (CID 76977017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).