(E)-2-acetamido-3-[4-[(3-bromophenyl)methoxy]-3-chloro-5-methoxyphenyl]prop-2-enoic acid

C19H17BrClNO5 — CID 6209696

IUPAC(E)-2-acetamido-3-[4-[(3-bromophenyl)methoxy]-3-chloro-5-methoxyphenyl]prop-2-enoic acid
SMILESCOc1cc(/C=C(/NC(C)=O)C(=O)O)cc(Cl)c1OCc1cccc(Br)c1
InChIInChI=1S/C19H17BrClNO5/c1-11(23)22-16(19(24)25)8-13-7-15(21)18(17(9-13)26-2)27-10-12-4-3-5-14(20)6-12/h3-9H,10H2,1-2H3,(H,22,23)(H,24,25)/b16-8+
InChIKeyGXNAQKSJCXQCMT-LZYBPNLTSA-N
MW454.70 g/mol
LogP4.25
Rot. Bonds7

About (E)-2-acetamido-3-[4-[(3-bromophenyl)methoxy]-3-chloro-5-methoxyphenyl]prop-2-enoic acid

(E)-2-acetamido-3-[4-[(3-bromophenyl)methoxy]-3-chloro-5-methoxyphenyl]prop-2-enoic acid (PubChem CID 6209696) has the molecular formula C19H17BrClNO5 and a molecular weight of 454.70 g/mol. Its IUPAC name is (E)-2-acetamido-3-[4-[(3-bromophenyl)methoxy]-3-chloro-5-methoxyphenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-2-acetamido-3-[4-[(3-bromophenyl)methoxy]-3-chloro-5-methoxyphenyl]prop-2-enoic acid
PubChem CID6209696
Molecular FormulaC19H17BrClNO5
Molecular Weight454.70 g/mol
Exact Mass453.00
IUPAC Name(E)-2-acetamido-3-[4-[(3-bromophenyl)methoxy]-3-chloro-5-methoxyphenyl]prop-2-enoic acid
SMILESCOc1cc(/C=C(/NC(C)=O)C(=O)O)cc(Cl)c1OCc1cccc(Br)c1
InChIInChI=1S/C19H17BrClNO5/c1-11(23)22-16(19(24)25)8-13-7-15(21)18(17(9-13)26-2)27-10-12-4-3-5-14(20)6-12/h3-9H,10H2,1-2H3,(H,22,23)(H,24,25)/b16-8+
InChIKeyGXNAQKSJCXQCMT-LZYBPNLTSA-N
XLogP4.25
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.70
LogP ≤ 54.25
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-[4-[(3-bromophenyl)methoxy]-3-methoxyphenyl]prop-2-enoic acid
CID 4768267
(E)-2-acetamido-3-(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)prop-2-enoic acid
CID 6209537
2-benzamido-3-(3-chloro-5-methoxy-4-phenylmethoxyphenyl)prop-2-enoic acid
CID 4772635
(E)-2-acetamido-3-[3-chloro-4-[(2-iodophenyl)methoxy]-5-methoxyphenyl]prop-2-enoic acid
CID 6210619
(E)-2-acetamido-3-[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]prop-2-enoic acid
CID 6210607
(E)-2-acetamido-3-[3,5-dibromo-4-[(3-chlorophenyl)methoxy]phenyl]prop-2-enoic acid
CID 6209665
2-acetamido-3-[4-[(3-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]prop-2-enoic acid
CID 3744747
(E)-2-acetamido-3-[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]prop-2-enoic acid
CID 6209607
(E)-2-acetamido-3-[3-bromo-4-[(4-iodophenyl)methoxy]-5-methoxyphenyl]prop-2-enoic acid
CID 6209725
(E)-2-benzamido-3-[3-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]prop-2-enoic acid
CID 6209986
2-acetamido-3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)prop-2-enoic acid
CID 4768500
(E)-2-acetamido-3-(3-chloro-4,5-diethoxyphenyl)prop-2-enoic acid
CID 6209529

Frequently Asked Questions

What is the IUPAC name of (E)-2-acetamido-3-[4-[(3-bromophenyl)methoxy]-3-chloro-5-methoxyphenyl]prop-2-enoic acid?
The IUPAC name of (E)-2-acetamido-3-[4-[(3-bromophenyl)methoxy]-3-chloro-5-methoxyphenyl]prop-2-enoic acid (CID 6209696) is (E)-2-acetamido-3-[4-[(3-bromophenyl)methoxy]-3-chloro-5-methoxyphenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-2-acetamido-3-[4-[(3-bromophenyl)methoxy]-3-chloro-5-methoxyphenyl]prop-2-enoic acid?
The canonical SMILES for (E)-2-acetamido-3-[4-[(3-bromophenyl)methoxy]-3-chloro-5-methoxyphenyl]prop-2-enoic acid is COc1cc(/C=C(/NC(C)=O)C(=O)O)cc(Cl)c1OCc1cccc(Br)c1.
What is the InChIKey of (E)-2-acetamido-3-[4-[(3-bromophenyl)methoxy]-3-chloro-5-methoxyphenyl]prop-2-enoic acid?
The InChIKey is GXNAQKSJCXQCMT-LZYBPNLTSA-N. The full InChI is InChI=1S/C19H17BrClNO5/c1-11(23)22-16(19(24)25)8-13-7-15(21)18(17(9-13)26-2)27-10-12-4-3-5-14(20)6-12/h3-9H,10H2,1-2H3,(H,22,23)(H,24,25)/b16-8+.
What are the key properties of (E)-2-acetamido-3-[4-[(3-bromophenyl)methoxy]-3-chloro-5-methoxyphenyl]prop-2-enoic acid?
(E)-2-acetamido-3-[4-[(3-bromophenyl)methoxy]-3-chloro-5-methoxyphenyl]prop-2-enoic acid has a molecular weight of 454.70 g/mol, XLogP of 4.25, 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-[4-[(3-bromophenyl)methoxy]-3-chloro-5-methoxyphenyl]prop-2-enoic acid is sourced from PubChem (CID 6209696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).