(Z)-3-(3-bromo-5-chloro-2-propoxyphenyl)-2-phenylprop-2-enoic acid

C18H16BrClO3 — CID 22687633

IUPAC(Z)-3-(3-bromo-5-chloro-2-propoxyphenyl)-2-phenylprop-2-enoic acid
SMILESCCCOc1c(Br)cc(Cl)cc1/C=C(\C(=O)O)c1ccccc1
InChIInChI=1S/C18H16BrClO3/c1-2-8-23-17-13(9-14(20)11-16(17)19)10-15(18(21)22)12-6-4-3-5-7-12/h3-7,9-11H,2,8H2,1H3,(H,21,22)/b15-10-
InChIKeyOJCSZKVFSWRZSW-GDNBJRDFSA-N
MW395.68 g/mol
LogP5.52
Rot. Bonds6

About (Z)-3-(3-bromo-5-chloro-2-propoxyphenyl)-2-phenylprop-2-enoic acid

(Z)-3-(3-bromo-5-chloro-2-propoxyphenyl)-2-phenylprop-2-enoic acid (PubChem CID 22687633) has the molecular formula C18H16BrClO3 and a molecular weight of 395.68 g/mol. Its IUPAC name is (Z)-3-(3-bromo-5-chloro-2-propoxyphenyl)-2-phenylprop-2-enoic acid.

Molecular Properties

Compound Name(Z)-3-(3-bromo-5-chloro-2-propoxyphenyl)-2-phenylprop-2-enoic acid
PubChem CID22687633
Molecular FormulaC18H16BrClO3
Molecular Weight395.68 g/mol
Exact Mass394.00
IUPAC Name(Z)-3-(3-bromo-5-chloro-2-propoxyphenyl)-2-phenylprop-2-enoic acid
SMILESCCCOc1c(Br)cc(Cl)cc1/C=C(\C(=O)O)c1ccccc1
InChIInChI=1S/C18H16BrClO3/c1-2-8-23-17-13(9-14(20)11-16(17)19)10-15(18(21)22)12-6-4-3-5-7-12/h3-7,9-11H,2,8H2,1H3,(H,21,22)/b15-10-
InChIKeyOJCSZKVFSWRZSW-GDNBJRDFSA-N
XLogP5.52
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.68
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(Z)-3-(3-bromo-5-chloro-2-methoxyphenyl)-2-phenylprop-2-enoic acid
CID 20984248
(Z)-3-(3-bromo-4-propoxyphenyl)-2-phenylprop-2-enoic acid
CID 20988508
(Z)-3-(3,5-dibromo-2-methoxyphenyl)-2-phenylprop-2-enoic acid
CID 43169992
(E)-3-(3-bromo-5-chloro-2-hexoxyphenyl)prop-2-enoic acid
CID 22686234
3-[3-bromo-5-chloro-2-(2-phenoxyethoxy)phenyl]prop-2-enoic acid
CID 20990863
(Z)-2-(4-methoxyphenyl)-3-(3-methoxy-2-propoxyphenyl)prop-2-enoic acid
CID 22682833
2-[(3,5-dibromo-2-propoxyphenyl)methylidene]butanal
CID 79335525
(Z)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)-2-phenylprop-2-enoic acid
CID 22681917
3-[3-bromo-5-chloro-2-[2-(dimethylamino)ethoxy]phenyl]prop-2-enoic acid
CID 22684747
(Z)-2-(4-methoxyphenyl)-3-(4-methoxy-2-propoxyphenyl)prop-2-enoic acid
CID 20985032
(Z)-3-(2,4-dichlorophenyl)-2-phenylprop-2-enoic acid
CID 43132115
3-bromo-5-chloro-2-ethoxybenzaldehyde
CID 22134786

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(3-bromo-5-chloro-2-propoxyphenyl)-2-phenylprop-2-enoic acid?
The IUPAC name of (Z)-3-(3-bromo-5-chloro-2-propoxyphenyl)-2-phenylprop-2-enoic acid (CID 22687633) is (Z)-3-(3-bromo-5-chloro-2-propoxyphenyl)-2-phenylprop-2-enoic acid.
What is the SMILES notation for (Z)-3-(3-bromo-5-chloro-2-propoxyphenyl)-2-phenylprop-2-enoic acid?
The canonical SMILES for (Z)-3-(3-bromo-5-chloro-2-propoxyphenyl)-2-phenylprop-2-enoic acid is CCCOc1c(Br)cc(Cl)cc1/C=C(\C(=O)O)c1ccccc1.
What is the InChIKey of (Z)-3-(3-bromo-5-chloro-2-propoxyphenyl)-2-phenylprop-2-enoic acid?
The InChIKey is OJCSZKVFSWRZSW-GDNBJRDFSA-N. The full InChI is InChI=1S/C18H16BrClO3/c1-2-8-23-17-13(9-14(20)11-16(17)19)10-15(18(21)22)12-6-4-3-5-7-12/h3-7,9-11H,2,8H2,1H3,(H,21,22)/b15-10-.
What are the key properties of (Z)-3-(3-bromo-5-chloro-2-propoxyphenyl)-2-phenylprop-2-enoic acid?
(Z)-3-(3-bromo-5-chloro-2-propoxyphenyl)-2-phenylprop-2-enoic acid has a molecular weight of 395.68 g/mol, XLogP of 5.52, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(3-bromo-5-chloro-2-propoxyphenyl)-2-phenylprop-2-enoic acid is sourced from PubChem (CID 22687633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).