(Z)-3-(5-chloro-2-propan-2-yloxyphenyl)-2-(4-hydroxyphenyl)prop-2-enoic acid

C18H17ClO4 — CID 83953971

IUPAC(Z)-3-(5-chloro-2-propan-2-yloxyphenyl)-2-(4-hydroxyphenyl)prop-2-enoic acid
SMILESCC(C)Oc1ccc(Cl)cc1/C=C(\C(=O)O)c1ccc(O)cc1
InChIInChI=1S/C18H17ClO4/c1-11(2)23-17-8-5-14(19)9-13(17)10-16(18(21)22)12-3-6-15(20)7-4-12/h3-11,20H,1-2H3,(H,21,22)/b16-10-
InChIKeyGPEJXLBUQNJDBP-YBEGLDIGSA-N
MW332.78 g/mol
LogP4.46
Rot. Bonds5

About (Z)-3-(5-chloro-2-propan-2-yloxyphenyl)-2-(4-hydroxyphenyl)prop-2-enoic acid

(Z)-3-(5-chloro-2-propan-2-yloxyphenyl)-2-(4-hydroxyphenyl)prop-2-enoic acid (PubChem CID 83953971) has the molecular formula C18H17ClO4 and a molecular weight of 332.78 g/mol. Its IUPAC name is (Z)-3-(5-chloro-2-propan-2-yloxyphenyl)-2-(4-hydroxyphenyl)prop-2-enoic acid.

Molecular Properties

Compound Name(Z)-3-(5-chloro-2-propan-2-yloxyphenyl)-2-(4-hydroxyphenyl)prop-2-enoic acid
PubChem CID83953971
Molecular FormulaC18H17ClO4
Molecular Weight332.78 g/mol
Exact Mass332.08
IUPAC Name(Z)-3-(5-chloro-2-propan-2-yloxyphenyl)-2-(4-hydroxyphenyl)prop-2-enoic acid
SMILESCC(C)Oc1ccc(Cl)cc1/C=C(\C(=O)O)c1ccc(O)cc1
InChIInChI=1S/C18H17ClO4/c1-11(2)23-17-8-5-14(19)9-13(17)10-16(18(21)22)12-3-6-15(20)7-4-12/h3-11,20H,1-2H3,(H,21,22)/b16-10-
InChIKeyGPEJXLBUQNJDBP-YBEGLDIGSA-N
XLogP4.46
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.78
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(2,5-dimethoxyphenyl)-2-(4-hydroxyphenyl)prop-2-enoic acid
CID 83956182
(Z)-2-(4-hydroxyphenyl)-3-(4-propan-2-yloxyphenyl)prop-2-enoic acid
CID 83951842
(Z)-2-(4-chlorophenyl)-3-(2,4-dihydroxyphenyl)prop-2-enoic acid
CID 83955311
(Z)-3-[5-chloro-2-[(3-chlorophenyl)methoxy]phenyl]-2-phenylprop-2-enoic acid
CID 22682126
(E)-3-(5-chloro-2-propan-2-yloxyphenyl)prop-2-enoyl chloride
CID 102538031
(Z)-3-(2,4-dimethoxyphenyl)-2-(4-hydroxyphenyl)prop-2-enoic acid
CID 83955645
(Z)-2-(5-chloro-2-methoxyphenyl)-3-(4-hydroxyphenyl)prop-2-enoic acid
CID 83950746
(Z)-2-(4-chlorophenyl)-3-(2-hydroxy-3-methoxyphenyl)prop-2-enoic acid
CID 83954995
2-(4-chlorophenyl)-3-(2-hydroxyphenyl)prop-2-enoic acid
CID 5053670
(Z)-3-(2,4-dichlorophenyl)-2-phenylprop-2-enoic acid
CID 43132115
3-chloro-4-propan-2-yloxybenzoic acid
CID 22597728
(Z)-2-(4-ethylphenyl)-3-(4-methoxy-3-propan-2-yloxyphenyl)prop-2-enoic acid
CID 83953907

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(5-chloro-2-propan-2-yloxyphenyl)-2-(4-hydroxyphenyl)prop-2-enoic acid?
The IUPAC name of (Z)-3-(5-chloro-2-propan-2-yloxyphenyl)-2-(4-hydroxyphenyl)prop-2-enoic acid (CID 83953971) is (Z)-3-(5-chloro-2-propan-2-yloxyphenyl)-2-(4-hydroxyphenyl)prop-2-enoic acid.
What is the SMILES notation for (Z)-3-(5-chloro-2-propan-2-yloxyphenyl)-2-(4-hydroxyphenyl)prop-2-enoic acid?
The canonical SMILES for (Z)-3-(5-chloro-2-propan-2-yloxyphenyl)-2-(4-hydroxyphenyl)prop-2-enoic acid is CC(C)Oc1ccc(Cl)cc1/C=C(\C(=O)O)c1ccc(O)cc1.
What is the InChIKey of (Z)-3-(5-chloro-2-propan-2-yloxyphenyl)-2-(4-hydroxyphenyl)prop-2-enoic acid?
The InChIKey is GPEJXLBUQNJDBP-YBEGLDIGSA-N. The full InChI is InChI=1S/C18H17ClO4/c1-11(2)23-17-8-5-14(19)9-13(17)10-16(18(21)22)12-3-6-15(20)7-4-12/h3-11,20H,1-2H3,(H,21,22)/b16-10-.
What are the key properties of (Z)-3-(5-chloro-2-propan-2-yloxyphenyl)-2-(4-hydroxyphenyl)prop-2-enoic acid?
(Z)-3-(5-chloro-2-propan-2-yloxyphenyl)-2-(4-hydroxyphenyl)prop-2-enoic acid has a molecular weight of 332.78 g/mol, XLogP of 4.46, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(5-chloro-2-propan-2-yloxyphenyl)-2-(4-hydroxyphenyl)prop-2-enoic acid is sourced from PubChem (CID 83953971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).