2-[(E,3R)-3-carboxybut-1-enoxy]-6-(3-chloro-6-hydroxy-2-methoxy-4-methylbenzoyl)benzoic acid

C21H19ClO8 — CID 102499750

IUPAC2-[(E,3R)-3-carboxybut-1-enoxy]-6-(3-chloro-6-hydroxy-2-methoxy-4-methylbenzoyl)benzoic acid
SMILESCOc1c(Cl)c(C)cc(O)c1C(=O)c1cccc(O/C=C/[C@@H](C)C(=O)O)c1C(=O)O
InChIInChI=1S/C21H19ClO8/c1-10(20(25)26)7-8-30-14-6-4-5-12(15(14)21(27)28)18(24)16-13(23)9-11(2)17(22)19(16)29-3/h4-10,23H,1-3H3,(H,25,26)(H,27,28)/b8-7+/t10-/m1/s1
InChIKeyYQNKIXXARYJTMX-QROSGCPLSA-N
MW434.83 g/mol
LogP3.91
Rot. Bonds8

About 2-[(E,3R)-3-carboxybut-1-enoxy]-6-(3-chloro-6-hydroxy-2-methoxy-4-methylbenzoyl)benzoic acid

2-[(E,3R)-3-carboxybut-1-enoxy]-6-(3-chloro-6-hydroxy-2-methoxy-4-methylbenzoyl)benzoic acid (PubChem CID 102499750) has the molecular formula C21H19ClO8 and a molecular weight of 434.83 g/mol. Its IUPAC name is 2-[(E,3R)-3-carboxybut-1-enoxy]-6-(3-chloro-6-hydroxy-2-methoxy-4-methylbenzoyl)benzoic acid.

Molecular Properties

Compound Name2-[(E,3R)-3-carboxybut-1-enoxy]-6-(3-chloro-6-hydroxy-2-methoxy-4-methylbenzoyl)benzoic acid
PubChem CID102499750
Molecular FormulaC21H19ClO8
Molecular Weight434.83 g/mol
Exact Mass434.08
IUPAC Name2-[(E,3R)-3-carboxybut-1-enoxy]-6-(3-chloro-6-hydroxy-2-methoxy-4-methylbenzoyl)benzoic acid
SMILESCOc1c(Cl)c(C)cc(O)c1C(=O)c1cccc(O/C=C/[C@@H](C)C(=O)O)c1C(=O)O
InChIInChI=1S/C21H19ClO8/c1-10(20(25)26)7-8-30-14-6-4-5-12(15(14)21(27)28)18(24)16-13(23)9-11(2)17(22)19(16)29-3/h4-10,23H,1-3H3,(H,25,26)(H,27,28)/b8-7+/t10-/m1/s1
InChIKeyYQNKIXXARYJTMX-QROSGCPLSA-N
XLogP3.91
TPSA130.36 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.83
LogP ≤ 53.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

2-(2-methoxy-4-methylbenzoyl)-6-methylbenzoic acid
CID 166151352
(2,6-dimethylphenyl)-(2-methoxyphenyl)methanone
CID 24722767
(2,3-dichlorophenyl)-(2,6-dimethoxyphenyl)methanone
CID 114970477
(2,6-dichlorophenyl)-(2,4-dimethoxy-5-propan-2-ylphenyl)methanone
CID 68971573
2,3-dimethoxybenzoic acid;platinum;hydrate
CID 174478854
(2,6-dimethoxyphenyl)-(2,4,5-trimethylphenyl)methanone
CID 112698836
2-(2-chloro-4-hydroxy-3-methoxy-6-methylphenyl)-2-hydroxyacetic acid
CID 117369069
[2-(3-bromo-2,5,6-trimethoxybenzoyl)phenyl]-(2,6-dichlorophenyl)methanone
CID 141016409
carbonic acid;2-methoxy-3-methylbenzoic acid
CID 69114521
CID 175079027
CID 175079027
2-bromo-6-(4-chloro-2,6-dimethylphenoxy)benzoic acid
CID 114888598
1-(3-chloro-6-hydroxy-2,4-dimethylphenyl)-2-methylpropan-1-one
CID 62379205

Frequently Asked Questions

What is the IUPAC name of 2-[(E,3R)-3-carboxybut-1-enoxy]-6-(3-chloro-6-hydroxy-2-methoxy-4-methylbenzoyl)benzoic acid?
The IUPAC name of 2-[(E,3R)-3-carboxybut-1-enoxy]-6-(3-chloro-6-hydroxy-2-methoxy-4-methylbenzoyl)benzoic acid (CID 102499750) is 2-[(E,3R)-3-carboxybut-1-enoxy]-6-(3-chloro-6-hydroxy-2-methoxy-4-methylbenzoyl)benzoic acid.
What is the SMILES notation for 2-[(E,3R)-3-carboxybut-1-enoxy]-6-(3-chloro-6-hydroxy-2-methoxy-4-methylbenzoyl)benzoic acid?
The canonical SMILES for 2-[(E,3R)-3-carboxybut-1-enoxy]-6-(3-chloro-6-hydroxy-2-methoxy-4-methylbenzoyl)benzoic acid is COc1c(Cl)c(C)cc(O)c1C(=O)c1cccc(O/C=C/[C@@H](C)C(=O)O)c1C(=O)O.
What is the InChIKey of 2-[(E,3R)-3-carboxybut-1-enoxy]-6-(3-chloro-6-hydroxy-2-methoxy-4-methylbenzoyl)benzoic acid?
The InChIKey is YQNKIXXARYJTMX-QROSGCPLSA-N. The full InChI is InChI=1S/C21H19ClO8/c1-10(20(25)26)7-8-30-14-6-4-5-12(15(14)21(27)28)18(24)16-13(23)9-11(2)17(22)19(16)29-3/h4-10,23H,1-3H3,(H,25,26)(H,27,28)/b8-7+/t10-/m1/s1.
What are the key properties of 2-[(E,3R)-3-carboxybut-1-enoxy]-6-(3-chloro-6-hydroxy-2-methoxy-4-methylbenzoyl)benzoic acid?
2-[(E,3R)-3-carboxybut-1-enoxy]-6-(3-chloro-6-hydroxy-2-methoxy-4-methylbenzoyl)benzoic acid has a molecular weight of 434.83 g/mol, XLogP of 3.91, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E,3R)-3-carboxybut-1-enoxy]-6-(3-chloro-6-hydroxy-2-methoxy-4-methylbenzoyl)benzoic acid is sourced from PubChem (CID 102499750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).