3,5-dimethoxy-4-phenylmethoxybenzoic acid;3,5-dimethoxy-4-phenylmethoxybenzoyl chloride

C32H31ClO9 — CID 159259540

IUPAC3,5-dimethoxy-4-phenylmethoxybenzoic acid;3,5-dimethoxy-4-phenylmethoxybenzoyl chloride
SMILESCOc1cc(C(=O)Cl)cc(OC)c1OCc1ccccc1.COc1cc(C(=O)O)cc(OC)c1OCc1ccccc1
InChIInChI=1S/C16H15ClO4.C16H16O5/c2*1-19-13-8-12(16(17)18)9-14(20-2)15(13)21-10-11-6-4-3-5-7-11/h3-9H,10H2,1-2H3;3-9H,10H2,1-2H3,(H,17,18)
InChIKeyKWIHUSLDCJAMGC-UHFFFAOYSA-N
MW595.04 g/mol
LogP6.64
Rot. Bonds12

About 3,5-dimethoxy-4-phenylmethoxybenzoic acid;3,5-dimethoxy-4-phenylmethoxybenzoyl chloride

3,5-dimethoxy-4-phenylmethoxybenzoic acid;3,5-dimethoxy-4-phenylmethoxybenzoyl chloride (PubChem CID 159259540) has the molecular formula C32H31ClO9 and a molecular weight of 595.04 g/mol. Its IUPAC name is 3,5-dimethoxy-4-phenylmethoxybenzoic acid;3,5-dimethoxy-4-phenylmethoxybenzoyl chloride.

Molecular Properties

Compound Name3,5-dimethoxy-4-phenylmethoxybenzoic acid;3,5-dimethoxy-4-phenylmethoxybenzoyl chloride
PubChem CID159259540
Molecular FormulaC32H31ClO9
Molecular Weight595.04 g/mol
Exact Mass594.17
IUPAC Name3,5-dimethoxy-4-phenylmethoxybenzoic acid;3,5-dimethoxy-4-phenylmethoxybenzoyl chloride
SMILESCOc1cc(C(=O)Cl)cc(OC)c1OCc1ccccc1.COc1cc(C(=O)O)cc(OC)c1OCc1ccccc1
InChIInChI=1S/C16H15ClO4.C16H16O5/c2*1-19-13-8-12(16(17)18)9-14(20-2)15(13)21-10-11-6-4-3-5-7-11/h3-9H,10H2,1-2H3;3-9H,10H2,1-2H3,(H,17,18)
InChIKeyKWIHUSLDCJAMGC-UHFFFAOYSA-N
XLogP6.64
TPSA109.75 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.04
LogP ≤ 56.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-iodo-5-methoxy-4-phenylmethoxybenzoyl chloride
CID 91689903
4-[(3-chlorophenyl)methoxy]-3,5-dimethoxybenzoic acid
CID 59303396
3,5-bis(methoxymethoxy)-4-phenylmethoxybenzoic acid
CID 24899884
3-methoxy-5-(methylsulfanylmethyl)-4-phenylmethoxybenzoic acid
CID 91678087
4,7-dimethoxy-6-phenylmethoxynaphthalene-2-carboxylic acid
CID 73013799
3,5-dichloro-4-phenylmethoxybenzoyl chloride
CID 11255525
(3,5-dimethoxy-4-phenylmethoxyphenyl)-pyrrolidin-1-ylmethanone
CID 826425
3-chloro-4-[(4-chlorophenyl)methoxy]-5-methoxybenzoic acid
CID 8706920
3-methoxy-2-phenylmethoxybenzoyl chloride
CID 22736875
3-chloro-5-ethoxy-4-phenylmethoxybenzoyl chloride
CID 91682357
3-[(4-bromo-2,6-dimethoxyphenoxy)methyl]benzoic acid
CID 22681001
methyl 3-iodo-5-methoxy-4-phenylmethoxybenzoate
CID 91689901

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethoxy-4-phenylmethoxybenzoic acid;3,5-dimethoxy-4-phenylmethoxybenzoyl chloride?
The IUPAC name of 3,5-dimethoxy-4-phenylmethoxybenzoic acid;3,5-dimethoxy-4-phenylmethoxybenzoyl chloride (CID 159259540) is 3,5-dimethoxy-4-phenylmethoxybenzoic acid;3,5-dimethoxy-4-phenylmethoxybenzoyl chloride.
What is the SMILES notation for 3,5-dimethoxy-4-phenylmethoxybenzoic acid;3,5-dimethoxy-4-phenylmethoxybenzoyl chloride?
The canonical SMILES for 3,5-dimethoxy-4-phenylmethoxybenzoic acid;3,5-dimethoxy-4-phenylmethoxybenzoyl chloride is COc1cc(C(=O)Cl)cc(OC)c1OCc1ccccc1.COc1cc(C(=O)O)cc(OC)c1OCc1ccccc1.
What is the InChIKey of 3,5-dimethoxy-4-phenylmethoxybenzoic acid;3,5-dimethoxy-4-phenylmethoxybenzoyl chloride?
The InChIKey is KWIHUSLDCJAMGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClO4.C16H16O5/c2*1-19-13-8-12(16(17)18)9-14(20-2)15(13)21-10-11-6-4-3-5-7-11/h3-9H,10H2,1-2H3;3-9H,10H2,1-2H3,(H,17,18).
What are the key properties of 3,5-dimethoxy-4-phenylmethoxybenzoic acid;3,5-dimethoxy-4-phenylmethoxybenzoyl chloride?
3,5-dimethoxy-4-phenylmethoxybenzoic acid;3,5-dimethoxy-4-phenylmethoxybenzoyl chloride has a molecular weight of 595.04 g/mol, XLogP of 6.64, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethoxy-4-phenylmethoxybenzoic acid;3,5-dimethoxy-4-phenylmethoxybenzoyl chloride is sourced from PubChem (CID 159259540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).