ethane;3-methoxycarbonylbenzoic acid;7-methoxycarbonylnaphthalene-2-carboxylic acid

C24H24O8 — CID 144908401

IUPACethane;3-methoxycarbonylbenzoic acid;7-methoxycarbonylnaphthalene-2-carboxylic acid
SMILESCC.COC(=O)c1ccc2ccc(C(=O)O)cc2c1.COC(=O)c1cccc(C(=O)O)c1
InChIInChI=1S/C13H10O4.C9H8O4.C2H6/c1-17-13(16)10-5-3-8-2-4-9(12(14)15)6-11(8)7-10;1-13-9(12)7-4-2-3-6(5-7)8(10)11;1-2/h2-7H,1H3,(H,14,15);2-5H,1H3,(H,10,11);1-2H3
InChIKeyCCTQQDFVKJGDRN-UHFFFAOYSA-N
MW440.45 g/mol
LogP4.52
Rot. Bonds4

About ethane;3-methoxycarbonylbenzoic acid;7-methoxycarbonylnaphthalene-2-carboxylic acid

ethane;3-methoxycarbonylbenzoic acid;7-methoxycarbonylnaphthalene-2-carboxylic acid (PubChem CID 144908401) has the molecular formula C24H24O8 and a molecular weight of 440.45 g/mol. Its IUPAC name is ethane;3-methoxycarbonylbenzoic acid;7-methoxycarbonylnaphthalene-2-carboxylic acid.

Molecular Properties

Compound Nameethane;3-methoxycarbonylbenzoic acid;7-methoxycarbonylnaphthalene-2-carboxylic acid
PubChem CID144908401
Molecular FormulaC24H24O8
Molecular Weight440.45 g/mol
Exact Mass440.15
IUPAC Nameethane;3-methoxycarbonylbenzoic acid;7-methoxycarbonylnaphthalene-2-carboxylic acid
SMILESCC.COC(=O)c1ccc2ccc(C(=O)O)cc2c1.COC(=O)c1cccc(C(=O)O)c1
InChIInChI=1S/C13H10O4.C9H8O4.C2H6/c1-17-13(16)10-5-3-8-2-4-9(12(14)15)6-11(8)7-10;1-13-9(12)7-4-2-3-6(5-7)8(10)11;1-2/h2-7H,1H3,(H,14,15);2-5H,1H3,(H,10,11);1-2H3
InChIKeyCCTQQDFVKJGDRN-UHFFFAOYSA-N
XLogP4.52
TPSA127.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.45
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

ethane;methyl naphthalene-2-carboxylate
CID 143895262
4-(3-methoxycarbonylbenzoyl)oxycarbonylbenzoic acid
CID 175290504
dimethyl benzene-1,2-dicarboxylate;dimethyl benzene-1,3-dicarboxylate;terephthalic acid
CID 67578503
CID 70265363
CID 70265363
CID 159558349
CID 159558349
azane;dimethyl benzene-1,3-dicarboxylate;hydron
CID 175196363
(3-methoxycarbonylphenyl) naphthalene-2-carboxylate
CID 7924245
naphthalene-2,7-dicarboxylic acid;hydrobromide
CID 175255726
methyl 3-acetylbenzoate
CID 15094405
3-[4-(3-carboxybenzoyl)oxycarbonylbenzoyl]oxycarbonylbenzoic acid
CID 57217599
2-(7-methoxycarbonylnaphthalen-2-yl)acetic acid
CID 143785818
benzene-1,3-dicarboxylic acid;3-(3-carboxybenzoyl)oxycarbonylbenzoic acid
CID 87877872

Frequently Asked Questions

What is the IUPAC name of ethane;3-methoxycarbonylbenzoic acid;7-methoxycarbonylnaphthalene-2-carboxylic acid?
The IUPAC name of ethane;3-methoxycarbonylbenzoic acid;7-methoxycarbonylnaphthalene-2-carboxylic acid (CID 144908401) is ethane;3-methoxycarbonylbenzoic acid;7-methoxycarbonylnaphthalene-2-carboxylic acid.
What is the SMILES notation for ethane;3-methoxycarbonylbenzoic acid;7-methoxycarbonylnaphthalene-2-carboxylic acid?
The canonical SMILES for ethane;3-methoxycarbonylbenzoic acid;7-methoxycarbonylnaphthalene-2-carboxylic acid is CC.COC(=O)c1ccc2ccc(C(=O)O)cc2c1.COC(=O)c1cccc(C(=O)O)c1.
What is the InChIKey of ethane;3-methoxycarbonylbenzoic acid;7-methoxycarbonylnaphthalene-2-carboxylic acid?
The InChIKey is CCTQQDFVKJGDRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10O4.C9H8O4.C2H6/c1-17-13(16)10-5-3-8-2-4-9(12(14)15)6-11(8)7-10;1-13-9(12)7-4-2-3-6(5-7)8(10)11;1-2/h2-7H,1H3,(H,14,15);2-5H,1H3,(H,10,11);1-2H3.
What are the key properties of ethane;3-methoxycarbonylbenzoic acid;7-methoxycarbonylnaphthalene-2-carboxylic acid?
ethane;3-methoxycarbonylbenzoic acid;7-methoxycarbonylnaphthalene-2-carboxylic acid has a molecular weight of 440.45 g/mol, XLogP of 4.52, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-methoxycarbonylbenzoic acid;7-methoxycarbonylnaphthalene-2-carboxylic acid is sourced from PubChem (CID 144908401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).