5-[(E)-3-(4-chloro-2-hydroxyphenyl)-3-oxoprop-1-enyl]-2,3-dihydroxy-4-propan-2-yloxybenzoic acid

C19H17ClO7 — CID 87118326

IUPAC5-[(E)-3-(4-chloro-2-hydroxyphenyl)-3-oxoprop-1-enyl]-2,3-dihydroxy-4-propan-2-yloxybenzoic acid
SMILESCC(C)Oc1c(/C=C/C(=O)c2ccc(Cl)cc2O)cc(C(=O)O)c(O)c1O
InChIInChI=1S/C19H17ClO7/c1-9(2)27-18-10(7-13(19(25)26)16(23)17(18)24)3-6-14(21)12-5-4-11(20)8-15(12)22/h3-9,22-24H,1-2H3,(H,25,26)/b6-3+
InChIKeyFCIWMCRVTHHWRO-ZZXKWVIFSA-N
MW392.79 g/mol
LogP3.84
Rot. Bonds6

About 5-[(E)-3-(4-chloro-2-hydroxyphenyl)-3-oxoprop-1-enyl]-2,3-dihydroxy-4-propan-2-yloxybenzoic acid

5-[(E)-3-(4-chloro-2-hydroxyphenyl)-3-oxoprop-1-enyl]-2,3-dihydroxy-4-propan-2-yloxybenzoic acid (PubChem CID 87118326) has the molecular formula C19H17ClO7 and a molecular weight of 392.79 g/mol. Its IUPAC name is 5-[(E)-3-(4-chloro-2-hydroxyphenyl)-3-oxoprop-1-enyl]-2,3-dihydroxy-4-propan-2-yloxybenzoic acid.

Molecular Properties

Compound Name5-[(E)-3-(4-chloro-2-hydroxyphenyl)-3-oxoprop-1-enyl]-2,3-dihydroxy-4-propan-2-yloxybenzoic acid
PubChem CID87118326
Molecular FormulaC19H17ClO7
Molecular Weight392.79 g/mol
Exact Mass392.07
IUPAC Name5-[(E)-3-(4-chloro-2-hydroxyphenyl)-3-oxoprop-1-enyl]-2,3-dihydroxy-4-propan-2-yloxybenzoic acid
SMILESCC(C)Oc1c(/C=C/C(=O)c2ccc(Cl)cc2O)cc(C(=O)O)c(O)c1O
InChIInChI=1S/C19H17ClO7/c1-9(2)27-18-10(7-13(19(25)26)16(23)17(18)24)3-6-14(21)12-5-4-11(20)8-15(12)22/h3-9,22-24H,1-2H3,(H,25,26)/b6-3+
InChIKeyFCIWMCRVTHHWRO-ZZXKWVIFSA-N
XLogP3.84
TPSA124.29 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.79
LogP ≤ 53.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-[3-(4-chloro-2-hydroxyphenyl)-3-oxoprop-1-enyl]-2,6-dimethyl-3-propan-2-yloxybenzoic acid
CID 150170296
propan-2-yl 4-[(E)-3-(4-chloro-2-hydroxyphenyl)-3-oxoprop-1-enyl]-2,6-dimethyl-3-propan-2-yloxybenzoate
CID 87118258
(E)-3-(4-chloro-2-hydroxyphenyl)-1-(2,4-dihydroxyphenyl)prop-2-en-1-one
CID 175887439
3-[4-tert-butyl-2-[(E)-3-(4-chloro-2-hydroxyphenyl)-3-oxoprop-1-enyl]-5-hydroxyphenoxy]butanoic acid
CID 142671532
(E)-1-(2,4-dichlorophenyl)-3-(2-hydroxy-3-methoxyphenyl)prop-2-en-1-one
CID 46859145
propan-2-yl 2-[3-tert-butyl-5-[3-(4-chloro-2-hydroxyphenyl)-3-oxoprop-1-enyl]-2-hydroxyphenoxy]-2-methylpropanoate
CID 85109948
(E)-1-(4-chloro-2-hydroxyphenyl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one
CID 122187514
1-(4-chloro-2-hydroxyphenyl)-3-(dimethylamino)prop-2-en-1-one
CID 72789848
3-[3-(2-chloro-4-methoxyphenyl)-3-oxoprop-1-enyl]-2-hydroxybenzoic acid
CID 175184467
(E)-4-(3,5-dichloro-2-propan-2-yloxyphenyl)-4-oxobut-2-enoic acid
CID 82267062
4-[(E)-3-(4-hydroxyphenyl)-3-oxoprop-1-enyl]-2,6-dimethyl-3-propan-2-yloxybenzoic acid
CID 87603366
1-(2,4-dichlorophenyl)-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-en-1-one
CID 4774258

Frequently Asked Questions

What is the IUPAC name of 5-[(E)-3-(4-chloro-2-hydroxyphenyl)-3-oxoprop-1-enyl]-2,3-dihydroxy-4-propan-2-yloxybenzoic acid?
The IUPAC name of 5-[(E)-3-(4-chloro-2-hydroxyphenyl)-3-oxoprop-1-enyl]-2,3-dihydroxy-4-propan-2-yloxybenzoic acid (CID 87118326) is 5-[(E)-3-(4-chloro-2-hydroxyphenyl)-3-oxoprop-1-enyl]-2,3-dihydroxy-4-propan-2-yloxybenzoic acid.
What is the SMILES notation for 5-[(E)-3-(4-chloro-2-hydroxyphenyl)-3-oxoprop-1-enyl]-2,3-dihydroxy-4-propan-2-yloxybenzoic acid?
The canonical SMILES for 5-[(E)-3-(4-chloro-2-hydroxyphenyl)-3-oxoprop-1-enyl]-2,3-dihydroxy-4-propan-2-yloxybenzoic acid is CC(C)Oc1c(/C=C/C(=O)c2ccc(Cl)cc2O)cc(C(=O)O)c(O)c1O.
What is the InChIKey of 5-[(E)-3-(4-chloro-2-hydroxyphenyl)-3-oxoprop-1-enyl]-2,3-dihydroxy-4-propan-2-yloxybenzoic acid?
The InChIKey is FCIWMCRVTHHWRO-ZZXKWVIFSA-N. The full InChI is InChI=1S/C19H17ClO7/c1-9(2)27-18-10(7-13(19(25)26)16(23)17(18)24)3-6-14(21)12-5-4-11(20)8-15(12)22/h3-9,22-24H,1-2H3,(H,25,26)/b6-3+.
What are the key properties of 5-[(E)-3-(4-chloro-2-hydroxyphenyl)-3-oxoprop-1-enyl]-2,3-dihydroxy-4-propan-2-yloxybenzoic acid?
5-[(E)-3-(4-chloro-2-hydroxyphenyl)-3-oxoprop-1-enyl]-2,3-dihydroxy-4-propan-2-yloxybenzoic acid has a molecular weight of 392.79 g/mol, XLogP of 3.84, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-3-(4-chloro-2-hydroxyphenyl)-3-oxoprop-1-enyl]-2,3-dihydroxy-4-propan-2-yloxybenzoic acid is sourced from PubChem (CID 87118326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).