(E)-3-[2-[2-(butan-2-ylamino)-2-oxoethoxy]-5-chlorophenyl]prop-2-enoic acid

C15H18ClNO4 — CID 43324972

IUPAC(E)-3-[2-[2-(butan-2-ylamino)-2-oxoethoxy]-5-chlorophenyl]prop-2-enoic acid
SMILESCCC(C)NC(=O)COc1ccc(Cl)cc1/C=C/C(=O)O
InChIInChI=1S/C15H18ClNO4/c1-3-10(2)17-14(18)9-21-13-6-5-12(16)8-11(13)4-7-15(19)20/h4-8,10H,3,9H2,1-2H3,(H,17,18)(H,19,20)/b7-4+
InChIKeyZLBOKEAHRVNWJG-QPJJXVBHSA-N
MW311.76 g/mol
LogP2.73
Rot. Bonds7

About (E)-3-[2-[2-(butan-2-ylamino)-2-oxoethoxy]-5-chlorophenyl]prop-2-enoic acid

(E)-3-[2-[2-(butan-2-ylamino)-2-oxoethoxy]-5-chlorophenyl]prop-2-enoic acid (PubChem CID 43324972) has the molecular formula C15H18ClNO4 and a molecular weight of 311.76 g/mol. Its IUPAC name is (E)-3-[2-[2-(butan-2-ylamino)-2-oxoethoxy]-5-chlorophenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-[2-(butan-2-ylamino)-2-oxoethoxy]-5-chlorophenyl]prop-2-enoic acid
PubChem CID43324972
Molecular FormulaC15H18ClNO4
Molecular Weight311.76 g/mol
Exact Mass311.09
IUPAC Name(E)-3-[2-[2-(butan-2-ylamino)-2-oxoethoxy]-5-chlorophenyl]prop-2-enoic acid
SMILESCCC(C)NC(=O)COc1ccc(Cl)cc1/C=C/C(=O)O
InChIInChI=1S/C15H18ClNO4/c1-3-10(2)17-14(18)9-21-13-6-5-12(16)8-11(13)4-7-15(19)20/h4-8,10H,3,9H2,1-2H3,(H,17,18)(H,19,20)/b7-4+
InChIKeyZLBOKEAHRVNWJG-QPJJXVBHSA-N
XLogP2.73
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.76
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[5-chloro-2-[2-oxo-2-(propylamino)ethoxy]phenyl]prop-2-enoic acid
CID 43142029
N-butan-2-yl-2-(4-chloro-2-methylphenoxy)acetamide
CID 3558028
(E)-3-[5-chloro-2-[2-oxo-2-(prop-2-enylamino)ethoxy]phenyl]prop-2-enoic acid
CID 43325009
2-(4-chloro-2-formylphenoxy)-N-pentan-2-ylacetamide
CID 60734519
3-[5-chloro-2-(2-methylidenebutoxy)phenyl]prop-2-enoic acid
CID 77110847
2-(2-acetyl-4-chlorophenoxy)-N-[(2R)-butan-2-yl]acetamide
CID 7167702
2-[2-(butan-2-ylamino)-2-oxoethoxy]-5-chlorobenzamide
CID 42904332
methyl 2-[2-[[(2S)-butan-2-yl]amino]-2-oxoethoxy]-5-chlorobenzoate
CID 94172138
2-(2-amino-5-chlorophenoxy)-N-butan-2-ylacetamide
CID 62305337
[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] 2-(2,4-dichlorophenoxy)acetate
CID 2621932
N-butan-2-yl-2-[4-chloro-2-(ethylaminomethyl)phenoxy]acetamide
CID 43277958
2-[2-(2-aminobutyl)-4-chlorophenoxy]-N-butan-2-ylacetamide
CID 60908333

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-[2-(butan-2-ylamino)-2-oxoethoxy]-5-chlorophenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[2-[2-(butan-2-ylamino)-2-oxoethoxy]-5-chlorophenyl]prop-2-enoic acid (CID 43324972) is (E)-3-[2-[2-(butan-2-ylamino)-2-oxoethoxy]-5-chlorophenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[2-[2-(butan-2-ylamino)-2-oxoethoxy]-5-chlorophenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[2-[2-(butan-2-ylamino)-2-oxoethoxy]-5-chlorophenyl]prop-2-enoic acid is CCC(C)NC(=O)COc1ccc(Cl)cc1/C=C/C(=O)O.
What is the InChIKey of (E)-3-[2-[2-(butan-2-ylamino)-2-oxoethoxy]-5-chlorophenyl]prop-2-enoic acid?
The InChIKey is ZLBOKEAHRVNWJG-QPJJXVBHSA-N. The full InChI is InChI=1S/C15H18ClNO4/c1-3-10(2)17-14(18)9-21-13-6-5-12(16)8-11(13)4-7-15(19)20/h4-8,10H,3,9H2,1-2H3,(H,17,18)(H,19,20)/b7-4+.
What are the key properties of (E)-3-[2-[2-(butan-2-ylamino)-2-oxoethoxy]-5-chlorophenyl]prop-2-enoic acid?
(E)-3-[2-[2-(butan-2-ylamino)-2-oxoethoxy]-5-chlorophenyl]prop-2-enoic acid has a molecular weight of 311.76 g/mol, XLogP of 2.73, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-[2-(butan-2-ylamino)-2-oxoethoxy]-5-chlorophenyl]prop-2-enoic acid is sourced from PubChem (CID 43324972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).