2-acetamido-3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)prop-2-enoic acid

C15H18ClNO5 — CID 4768500

IUPAC2-acetamido-3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)prop-2-enoic acid
SMILESCOc1cc(C=C(NC(C)=O)C(=O)O)cc(Cl)c1OC(C)C
InChIInChI=1S/C15H18ClNO5/c1-8(2)22-14-11(16)5-10(7-13(14)21-4)6-12(15(19)20)17-9(3)18/h5-8H,1-4H3,(H,17,18)(H,19,20)
InChIKeyNZWLLGJTLJQMFN-UHFFFAOYSA-N
MW327.76 g/mol
LogP2.70
Rot. Bonds6

About 2-acetamido-3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)prop-2-enoic acid

2-acetamido-3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)prop-2-enoic acid (PubChem CID 4768500) has the molecular formula C15H18ClNO5 and a molecular weight of 327.76 g/mol. Its IUPAC name is 2-acetamido-3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)prop-2-enoic acid.

Molecular Properties

Compound Name2-acetamido-3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)prop-2-enoic acid
PubChem CID4768500
Molecular FormulaC15H18ClNO5
Molecular Weight327.76 g/mol
Exact Mass327.09
IUPAC Name2-acetamido-3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)prop-2-enoic acid
SMILESCOc1cc(C=C(NC(C)=O)C(=O)O)cc(Cl)c1OC(C)C
InChIInChI=1S/C15H18ClNO5/c1-8(2)22-14-11(16)5-10(7-13(14)21-4)6-12(15(19)20)17-9(3)18/h5-8H,1-4H3,(H,17,18)(H,19,20)
InChIKeyNZWLLGJTLJQMFN-UHFFFAOYSA-N
XLogP2.70
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
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

2-acetamido-3-(3,4,5-trimethoxyphenyl)prop-2-enoic acid
CID 2740034
(Z)-2-acetamido-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enoic acid
CID 54848084
(E)-2-acetamido-3-(3-chloro-4,5-diethoxyphenyl)prop-2-enoic acid
CID 6209529
(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)-3-(3-chloro-4,5-dimethoxyphenyl)-2-methylprop-2-enoic acid
CID 170873206
3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 4824259
N-carbamoyl-2-(2-chloro-4-formyl-6-methoxyphenoxy)propanamide
CID 43117158
(E)-3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)-N-pentan-3-ylprop-2-enamide
CID 24680923
(E)-N-(3-acetamido-2-methylphenyl)-3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)prop-2-enamide
CID 24673578
methyl (2R)-2-(2-chloro-4-formyl-6-methoxyphenoxy)propanoate
CID 42573597
(E)-3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)-N-(2-methoxy-5-methylphenyl)prop-2-enamide
CID 26709773

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)prop-2-enoic acid?
The IUPAC name of 2-acetamido-3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)prop-2-enoic acid (CID 4768500) is 2-acetamido-3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)prop-2-enoic acid.
What is the SMILES notation for 2-acetamido-3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)prop-2-enoic acid?
The canonical SMILES for 2-acetamido-3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)prop-2-enoic acid is COc1cc(C=C(NC(C)=O)C(=O)O)cc(Cl)c1OC(C)C.
What is the InChIKey of 2-acetamido-3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)prop-2-enoic acid?
The InChIKey is NZWLLGJTLJQMFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClNO5/c1-8(2)22-14-11(16)5-10(7-13(14)21-4)6-12(15(19)20)17-9(3)18/h5-8H,1-4H3,(H,17,18)(H,19,20).
What are the key properties of 2-acetamido-3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)prop-2-enoic acid?
2-acetamido-3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)prop-2-enoic acid has a molecular weight of 327.76 g/mol, XLogP of 2.70, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)prop-2-enoic acid is sourced from PubChem (CID 4768500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).