(E)-2-acetamido-3-(3-chloro-4,5-diethoxyphenyl)prop-2-enoic acid

C15H18ClNO5 — CID 6209529

IUPAC(E)-2-acetamido-3-(3-chloro-4,5-diethoxyphenyl)prop-2-enoic acid
SMILESCCOc1cc(/C=C(/NC(C)=O)C(=O)O)cc(Cl)c1OCC
InChIInChI=1S/C15H18ClNO5/c1-4-21-13-8-10(6-11(16)14(13)22-5-2)7-12(15(19)20)17-9(3)18/h6-8H,4-5H2,1-3H3,(H,17,18)(H,19,20)/b12-7+
InChIKeyQSCSWSYVRLDEDW-KPKJPENVSA-N
MW327.76 g/mol
LogP2.70
Rot. Bonds7

About (E)-2-acetamido-3-(3-chloro-4,5-diethoxyphenyl)prop-2-enoic acid

(E)-2-acetamido-3-(3-chloro-4,5-diethoxyphenyl)prop-2-enoic acid (PubChem CID 6209529) has the molecular formula C15H18ClNO5 and a molecular weight of 327.76 g/mol. Its IUPAC name is (E)-2-acetamido-3-(3-chloro-4,5-diethoxyphenyl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-2-acetamido-3-(3-chloro-4,5-diethoxyphenyl)prop-2-enoic acid
PubChem CID6209529
Molecular FormulaC15H18ClNO5
Molecular Weight327.76 g/mol
Exact Mass327.09
IUPAC Name(E)-2-acetamido-3-(3-chloro-4,5-diethoxyphenyl)prop-2-enoic acid
SMILESCCOc1cc(/C=C(/NC(C)=O)C(=O)O)cc(Cl)c1OCC
InChIInChI=1S/C15H18ClNO5/c1-4-21-13-8-10(6-11(16)14(13)22-5-2)7-12(15(19)20)17-9(3)18/h6-8H,4-5H2,1-3H3,(H,17,18)(H,19,20)/b12-7+
InChIKeyQSCSWSYVRLDEDW-KPKJPENVSA-N
XLogP2.70
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.76
LogP ≤ 52.70
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

(E)-2-acetamido-3-(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)prop-2-enoic acid
CID 6209537
2-benzamido-3-(3-chloro-4,5-diethoxyphenyl)prop-2-enoic acid
CID 4768678
(E)-2-acetamido-3-(3-bromo-4,5-diethoxyphenyl)prop-2-enoic acid
CID 6209528
2-acetamido-3-(4-ethoxy-3,5-diiodophenyl)prop-2-enoic acid
CID 4767976
(E)-2-acetamido-3-[4-[(4-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]prop-2-enoic acid
CID 6209660
2-acetamido-3-[4-[(4-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]prop-2-enoic acid
CID 4768213
2-acetamido-3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)prop-2-enoic acid
CID 4768500
2-acetamido-3-[4-[(3-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]prop-2-enoic acid
CID 4768224
(E)-2-acetamido-3-[3-chloro-4-[(2-iodophenyl)methoxy]-5-methoxyphenyl]prop-2-enoic acid
CID 6210619
(E)-2-acetamido-3-[4-[(3-bromophenyl)methoxy]-3-chloro-5-methoxyphenyl]prop-2-enoic acid
CID 6209696
(E)-2-acetamido-3-[3-ethoxy-5-iodo-4-(2-phenylethoxy)phenyl]prop-2-enoic acid
CID 6209840
2-acetamido-3-(3,4,5-trimethoxyphenyl)prop-2-enoic acid
CID 2740034

Frequently Asked Questions

What is the IUPAC name of (E)-2-acetamido-3-(3-chloro-4,5-diethoxyphenyl)prop-2-enoic acid?
The IUPAC name of (E)-2-acetamido-3-(3-chloro-4,5-diethoxyphenyl)prop-2-enoic acid (CID 6209529) is (E)-2-acetamido-3-(3-chloro-4,5-diethoxyphenyl)prop-2-enoic acid.
What is the SMILES notation for (E)-2-acetamido-3-(3-chloro-4,5-diethoxyphenyl)prop-2-enoic acid?
The canonical SMILES for (E)-2-acetamido-3-(3-chloro-4,5-diethoxyphenyl)prop-2-enoic acid is CCOc1cc(/C=C(/NC(C)=O)C(=O)O)cc(Cl)c1OCC.
What is the InChIKey of (E)-2-acetamido-3-(3-chloro-4,5-diethoxyphenyl)prop-2-enoic acid?
The InChIKey is QSCSWSYVRLDEDW-KPKJPENVSA-N. The full InChI is InChI=1S/C15H18ClNO5/c1-4-21-13-8-10(6-11(16)14(13)22-5-2)7-12(15(19)20)17-9(3)18/h6-8H,4-5H2,1-3H3,(H,17,18)(H,19,20)/b12-7+.
What are the key properties of (E)-2-acetamido-3-(3-chloro-4,5-diethoxyphenyl)prop-2-enoic acid?
(E)-2-acetamido-3-(3-chloro-4,5-diethoxyphenyl)prop-2-enoic acid has a molecular weight of 327.76 g/mol, XLogP of 2.70, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-acetamido-3-(3-chloro-4,5-diethoxyphenyl)prop-2-enoic acid is sourced from PubChem (CID 6209529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).