(Z)-3-(4-butoxy-3-chloro-5-methoxyphenyl)-2-(4-methoxyphenyl)prop-2-enoic acid

C21H23ClO5 — CID 22680887

IUPAC(Z)-3-(4-butoxy-3-chloro-5-methoxyphenyl)-2-(4-methoxyphenyl)prop-2-enoic acid
SMILESCCCCOc1c(Cl)cc(/C=C(\C(=O)O)c2ccc(OC)cc2)cc1OC
InChIInChI=1S/C21H23ClO5/c1-4-5-10-27-20-18(22)12-14(13-19(20)26-3)11-17(21(23)24)15-6-8-16(25-2)9-7-15/h6-9,11-13H,4-5,10H2,1-3H3,(H,23,24)/b17-11-
InChIKeyIWIMHPCRMUTUFE-BOPFTXTBSA-N
MW390.86 g/mol
LogP5.16
Rot. Bonds9

About (Z)-3-(4-butoxy-3-chloro-5-methoxyphenyl)-2-(4-methoxyphenyl)prop-2-enoic acid

(Z)-3-(4-butoxy-3-chloro-5-methoxyphenyl)-2-(4-methoxyphenyl)prop-2-enoic acid (PubChem CID 22680887) has the molecular formula C21H23ClO5 and a molecular weight of 390.86 g/mol. Its IUPAC name is (Z)-3-(4-butoxy-3-chloro-5-methoxyphenyl)-2-(4-methoxyphenyl)prop-2-enoic acid.

Molecular Properties

Compound Name(Z)-3-(4-butoxy-3-chloro-5-methoxyphenyl)-2-(4-methoxyphenyl)prop-2-enoic acid
PubChem CID22680887
Molecular FormulaC21H23ClO5
Molecular Weight390.86 g/mol
Exact Mass390.12
IUPAC Name(Z)-3-(4-butoxy-3-chloro-5-methoxyphenyl)-2-(4-methoxyphenyl)prop-2-enoic acid
SMILESCCCCOc1c(Cl)cc(/C=C(\C(=O)O)c2ccc(OC)cc2)cc1OC
InChIInChI=1S/C21H23ClO5/c1-4-5-10-27-20-18(22)12-14(13-19(20)26-3)11-17(21(23)24)15-6-8-16(25-2)9-7-15/h6-9,11-13H,4-5,10H2,1-3H3,(H,23,24)/b17-11-
InChIKeyIWIMHPCRMUTUFE-BOPFTXTBSA-N
XLogP5.16
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.86
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(Z)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)-2-phenylprop-2-enoic acid
CID 22681917
(Z)-3-(3-chloro-4,5-dimethoxyphenyl)-2-(4-ethylphenyl)prop-2-enoic acid
CID 112720011
(Z)-3-(3-butoxy-4-methoxyphenyl)-2-(4-hydroxyphenyl)prop-2-enoic acid
CID 83951529
(E)-3-(3-ethoxy-4-propoxyphenyl)-2-(4-methoxyphenyl)prop-2-enoic acid
CID 20987581
(E)-3-(3-chloro-5-methoxy-4-propoxyphenyl)-N-(4-methoxyphenyl)prop-2-enamide
CID 18289242
(Z)-2-(4-methoxyphenyl)-3-(3-methoxy-2-propoxyphenyl)prop-2-enoic acid
CID 22682833
(E)-2-(4-methoxyphenyl)-3-(3-propoxyphenyl)prop-2-enoic acid
CID 22685167
3-(3-ethoxy-4-hydroxyphenyl)-2-(4-methoxyphenyl)prop-2-enoic acid
CID 3498269
(E)-2-[4-(3-hydroxypropoxy)phenyl]-3-(4-methoxyphenyl)prop-2-enoic acid
CID 118274610
(Z)-2-(4-methoxyphenyl)-3-(4-methoxy-2-propoxyphenyl)prop-2-enoic acid
CID 20985032
(E)-3-(3-chloro-4,5-dimethoxyphenyl)-2-(4-methoxybenzoyl)prop-2-enenitrile
CID 8828924
(Z)-N-(5-butyl-1,3,4-thiadiazol-2-yl)-3-[3-chloro-5-methoxy-4-[2-(4-methoxyphenoxy)ethoxy]phenyl]-2-cyanoprop-2-enamide
CID 170910660

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(4-butoxy-3-chloro-5-methoxyphenyl)-2-(4-methoxyphenyl)prop-2-enoic acid?
The IUPAC name of (Z)-3-(4-butoxy-3-chloro-5-methoxyphenyl)-2-(4-methoxyphenyl)prop-2-enoic acid (CID 22680887) is (Z)-3-(4-butoxy-3-chloro-5-methoxyphenyl)-2-(4-methoxyphenyl)prop-2-enoic acid.
What is the SMILES notation for (Z)-3-(4-butoxy-3-chloro-5-methoxyphenyl)-2-(4-methoxyphenyl)prop-2-enoic acid?
The canonical SMILES for (Z)-3-(4-butoxy-3-chloro-5-methoxyphenyl)-2-(4-methoxyphenyl)prop-2-enoic acid is CCCCOc1c(Cl)cc(/C=C(\C(=O)O)c2ccc(OC)cc2)cc1OC.
What is the InChIKey of (Z)-3-(4-butoxy-3-chloro-5-methoxyphenyl)-2-(4-methoxyphenyl)prop-2-enoic acid?
The InChIKey is IWIMHPCRMUTUFE-BOPFTXTBSA-N. The full InChI is InChI=1S/C21H23ClO5/c1-4-5-10-27-20-18(22)12-14(13-19(20)26-3)11-17(21(23)24)15-6-8-16(25-2)9-7-15/h6-9,11-13H,4-5,10H2,1-3H3,(H,23,24)/b17-11-.
What are the key properties of (Z)-3-(4-butoxy-3-chloro-5-methoxyphenyl)-2-(4-methoxyphenyl)prop-2-enoic acid?
(Z)-3-(4-butoxy-3-chloro-5-methoxyphenyl)-2-(4-methoxyphenyl)prop-2-enoic acid has a molecular weight of 390.86 g/mol, XLogP of 5.16, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(4-butoxy-3-chloro-5-methoxyphenyl)-2-(4-methoxyphenyl)prop-2-enoic acid is sourced from PubChem (CID 22680887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).