3-(3,5-diformyloxyphenyl)-5-methylbenzoic acid;3-formyloxy-5-methylbenzoic acid

C25H20O10 — CID 159615570

IUPAC3-(3,5-diformyloxyphenyl)-5-methylbenzoic acid;3-formyloxy-5-methylbenzoic acid
SMILESCc1cc(C(=O)O)cc(-c2cc(OC=O)cc(OC=O)c2)c1.Cc1cc(OC=O)cc(C(=O)O)c1
InChIInChI=1S/C16H12O6.C9H8O4/c1-10-2-11(4-13(3-10)16(19)20)12-5-14(21-8-17)7-15(6-12)22-9-18;1-6-2-7(9(11)12)4-8(3-6)13-5-10/h2-9H,1H3,(H,19,20);2-5H,1H3,(H,11,12)
InChIKeyMNFXSJYVDMMHCF-UHFFFAOYSA-N
MW480.43 g/mol
LogP3.66
Rot. Bonds9

About 3-(3,5-diformyloxyphenyl)-5-methylbenzoic acid;3-formyloxy-5-methylbenzoic acid

3-(3,5-diformyloxyphenyl)-5-methylbenzoic acid;3-formyloxy-5-methylbenzoic acid (PubChem CID 159615570) has the molecular formula C25H20O10 and a molecular weight of 480.43 g/mol. Its IUPAC name is 3-(3,5-diformyloxyphenyl)-5-methylbenzoic acid;3-formyloxy-5-methylbenzoic acid.

Molecular Properties

Compound Name3-(3,5-diformyloxyphenyl)-5-methylbenzoic acid;3-formyloxy-5-methylbenzoic acid
PubChem CID159615570
Molecular FormulaC25H20O10
Molecular Weight480.43 g/mol
Exact Mass480.11
IUPAC Name3-(3,5-diformyloxyphenyl)-5-methylbenzoic acid;3-formyloxy-5-methylbenzoic acid
SMILESCc1cc(C(=O)O)cc(-c2cc(OC=O)cc(OC=O)c2)c1.Cc1cc(OC=O)cc(C(=O)O)c1
InChIInChI=1S/C16H12O6.C9H8O4/c1-10-2-11(4-13(3-10)16(19)20)12-5-14(21-8-17)7-15(6-12)22-9-18;1-6-2-7(9(11)12)4-8(3-6)13-5-10/h2-9H,1H3,(H,19,20);2-5H,1H3,(H,11,12)
InChIKeyMNFXSJYVDMMHCF-UHFFFAOYSA-N
XLogP3.66
TPSA153.50 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.43
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-formyloxy-5-methylbenzoate
CID 170179005
3-formyloxy-5-penta-1,3-dien-3-yloxybenzoic acid
CID 76693458
(3-methyl-5-pyridin-4-ylphenyl) formate
CID 118375249
[3-carbamoyl-5-[3-(3-methylphenyl)phenyl]phenyl] formate;[3-carbamoyl-5-[3-(4-methylphenyl)phenyl]phenyl] formate;[3-carbamoyl-5-[4-(4-methylphenyl)phenyl]phenyl] formate;[3-carbamoyl-5-(4-phenylphenyl)phenyl] formate
CID 158997187
CID 162182418
CID 162182418
3-[4-(3-carboxy-5-formyloxyphenyl)-2,5-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-5-formyloxybenzoic acid
CID 176640256
[3-(hydroxymethyl)-5-methylphenyl] formate
CID 89472266
2-(4-formyloxy-6-methyl-2-pyridinyl)-6-methylpyridine-4-carboxylic acid
CID 140637918
3-(2-methylprop-1-enoxy)-5-[4-(2-methylprop-1-enoxy)phenyl]benzoic acid
CID 151638258
5-[3-[3,5-bis[3,5-bis(3,5-dicarboxyphenyl)phenyl]phenyl]-5-(3,5-dicarboxyphenyl)phenyl]benzene-1,3-dicarboxylic acid
CID 102363703
benzene;5-(3,5-dicarboxyphenyl)benzene-1,3-dicarboxylic acid
CID 175078023
3-azido-5-formyloxybenzoic acid
CID 118214775

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-diformyloxyphenyl)-5-methylbenzoic acid;3-formyloxy-5-methylbenzoic acid?
The IUPAC name of 3-(3,5-diformyloxyphenyl)-5-methylbenzoic acid;3-formyloxy-5-methylbenzoic acid (CID 159615570) is 3-(3,5-diformyloxyphenyl)-5-methylbenzoic acid;3-formyloxy-5-methylbenzoic acid.
What is the SMILES notation for 3-(3,5-diformyloxyphenyl)-5-methylbenzoic acid;3-formyloxy-5-methylbenzoic acid?
The canonical SMILES for 3-(3,5-diformyloxyphenyl)-5-methylbenzoic acid;3-formyloxy-5-methylbenzoic acid is Cc1cc(C(=O)O)cc(-c2cc(OC=O)cc(OC=O)c2)c1.Cc1cc(OC=O)cc(C(=O)O)c1.
What is the InChIKey of 3-(3,5-diformyloxyphenyl)-5-methylbenzoic acid;3-formyloxy-5-methylbenzoic acid?
The InChIKey is MNFXSJYVDMMHCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12O6.C9H8O4/c1-10-2-11(4-13(3-10)16(19)20)12-5-14(21-8-17)7-15(6-12)22-9-18;1-6-2-7(9(11)12)4-8(3-6)13-5-10/h2-9H,1H3,(H,19,20);2-5H,1H3,(H,11,12).
What are the key properties of 3-(3,5-diformyloxyphenyl)-5-methylbenzoic acid;3-formyloxy-5-methylbenzoic acid?
3-(3,5-diformyloxyphenyl)-5-methylbenzoic acid;3-formyloxy-5-methylbenzoic acid has a molecular weight of 480.43 g/mol, XLogP of 3.66, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-diformyloxyphenyl)-5-methylbenzoic acid;3-formyloxy-5-methylbenzoic acid is sourced from PubChem (CID 159615570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).