(E)-2-acetamido-3-[3,5-dibromo-4-[(3-chlorophenyl)methoxy]phenyl]prop-2-enoic acid

C18H14Br2ClNO4 — CID 6209665

IUPAC(E)-2-acetamido-3-[3,5-dibromo-4-[(3-chlorophenyl)methoxy]phenyl]prop-2-enoic acid
SMILESCC(=O)N/C(=C/c1cc(Br)c(OCc2cccc(Cl)c2)c(Br)c1)C(=O)O
InChIInChI=1S/C18H14Br2ClNO4/c1-10(23)22-16(18(24)25)8-12-6-14(19)17(15(20)7-12)26-9-11-3-2-4-13(21)5-11/h2-8H,9H2,1H3,(H,22,23)(H,24,25)/b16-8+
InChIKeyJTRCEPFFMFGNNM-LZYBPNLTSA-N
MW503.57 g/mol
LogP5.01
Rot. Bonds6

About (E)-2-acetamido-3-[3,5-dibromo-4-[(3-chlorophenyl)methoxy]phenyl]prop-2-enoic acid

(E)-2-acetamido-3-[3,5-dibromo-4-[(3-chlorophenyl)methoxy]phenyl]prop-2-enoic acid (PubChem CID 6209665) has the molecular formula C18H14Br2ClNO4 and a molecular weight of 503.57 g/mol. Its IUPAC name is (E)-2-acetamido-3-[3,5-dibromo-4-[(3-chlorophenyl)methoxy]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-2-acetamido-3-[3,5-dibromo-4-[(3-chlorophenyl)methoxy]phenyl]prop-2-enoic acid
PubChem CID6209665
Molecular FormulaC18H14Br2ClNO4
Molecular Weight503.57 g/mol
Exact Mass500.90
IUPAC Name(E)-2-acetamido-3-[3,5-dibromo-4-[(3-chlorophenyl)methoxy]phenyl]prop-2-enoic acid
SMILESCC(=O)N/C(=C/c1cc(Br)c(OCc2cccc(Cl)c2)c(Br)c1)C(=O)O
InChIInChI=1S/C18H14Br2ClNO4/c1-10(23)22-16(18(24)25)8-12-6-14(19)17(15(20)7-12)26-9-11-3-2-4-13(21)5-11/h2-8H,9H2,1H3,(H,22,23)(H,24,25)/b16-8+
InChIKeyJTRCEPFFMFGNNM-LZYBPNLTSA-N
XLogP5.01
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.57
LogP ≤ 55.01
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

2-acetamido-3-[4-[(3-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]prop-2-enoic acid
CID 4768224
(E)-2-acetamido-3-[3-bromo-5-ethoxy-4-[(3-iodophenyl)methoxy]phenyl]prop-2-enoic acid
CID 6209743
(E)-2-acetamido-3-[4-[(3-bromophenyl)methoxy]-3-chloro-5-methoxyphenyl]prop-2-enoic acid
CID 6209696
(E)-2-acetamido-3-[3,5-dibromo-4-[(4-nitrophenyl)methoxy]phenyl]prop-2-enoic acid
CID 6388664
(E)-2-acetamido-3-[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]prop-2-enoic acid
CID 6210607
2-acetamido-3-(3,5-diiodo-4-phenylmethoxyphenyl)prop-2-enoic acid
CID 4772541
(E)-2-acetamido-3-[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]prop-2-enoic acid
CID 6209607
(E)-2-benzamido-3-[3,5-dibromo-4-[(3-iodophenyl)methoxy]phenyl]prop-2-enoic acid
CID 6210119
(E)-2-acetamido-3-[3-bromo-4-[(4-iodophenyl)methoxy]-5-methoxyphenyl]prop-2-enoic acid
CID 6209725
3,5-dibromo-4-[(3-chlorophenyl)methoxy]benzaldehyde
CID 4770151
(E)-2-acetamido-3-(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)prop-2-enoic acid
CID 6209537
(E)-2-acetamido-3-(3-ethyl-5-methyl-4-phenylmethoxyphenyl)prop-2-enoic acid
CID 68674933

Frequently Asked Questions

What is the IUPAC name of (E)-2-acetamido-3-[3,5-dibromo-4-[(3-chlorophenyl)methoxy]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-2-acetamido-3-[3,5-dibromo-4-[(3-chlorophenyl)methoxy]phenyl]prop-2-enoic acid (CID 6209665) is (E)-2-acetamido-3-[3,5-dibromo-4-[(3-chlorophenyl)methoxy]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-2-acetamido-3-[3,5-dibromo-4-[(3-chlorophenyl)methoxy]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-2-acetamido-3-[3,5-dibromo-4-[(3-chlorophenyl)methoxy]phenyl]prop-2-enoic acid is CC(=O)N/C(=C/c1cc(Br)c(OCc2cccc(Cl)c2)c(Br)c1)C(=O)O.
What is the InChIKey of (E)-2-acetamido-3-[3,5-dibromo-4-[(3-chlorophenyl)methoxy]phenyl]prop-2-enoic acid?
The InChIKey is JTRCEPFFMFGNNM-LZYBPNLTSA-N. The full InChI is InChI=1S/C18H14Br2ClNO4/c1-10(23)22-16(18(24)25)8-12-6-14(19)17(15(20)7-12)26-9-11-3-2-4-13(21)5-11/h2-8H,9H2,1H3,(H,22,23)(H,24,25)/b16-8+.
What are the key properties of (E)-2-acetamido-3-[3,5-dibromo-4-[(3-chlorophenyl)methoxy]phenyl]prop-2-enoic acid?
(E)-2-acetamido-3-[3,5-dibromo-4-[(3-chlorophenyl)methoxy]phenyl]prop-2-enoic acid has a molecular weight of 503.57 g/mol, XLogP of 5.01, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-acetamido-3-[3,5-dibromo-4-[(3-chlorophenyl)methoxy]phenyl]prop-2-enoic acid is sourced from PubChem (CID 6209665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).