2-phenylmethoxycarbonylterephthalic acid

C16H12O6 — CID 69248635

IUPAC2-phenylmethoxycarbonylterephthalic acid
SMILESO=C(O)c1ccc(C(=O)O)c(C(=O)OCc2ccccc2)c1
InChIInChI=1S/C16H12O6/c17-14(18)11-6-7-12(15(19)20)13(8-11)16(21)22-9-10-4-2-1-3-5-10/h1-8H,9H2,(H,17,18)(H,19,20)
InChIKeyMRDHRASNSFCCOI-UHFFFAOYSA-N
MW300.27 g/mol
LogP2.44
Rot. Bonds5

About 2-phenylmethoxycarbonylterephthalic acid

2-phenylmethoxycarbonylterephthalic acid (PubChem CID 69248635) has the molecular formula C16H12O6 and a molecular weight of 300.27 g/mol. Its IUPAC name is 2-phenylmethoxycarbonylterephthalic acid.

Molecular Properties

Compound Name2-phenylmethoxycarbonylterephthalic acid
PubChem CID69248635
Molecular FormulaC16H12O6
Molecular Weight300.27 g/mol
Exact Mass300.06
IUPAC Name2-phenylmethoxycarbonylterephthalic acid
SMILESO=C(O)c1ccc(C(=O)O)c(C(=O)OCc2ccccc2)c1
InChIInChI=1S/C16H12O6/c17-14(18)11-6-7-12(15(19)20)13(8-11)16(21)22-9-10-4-2-1-3-5-10/h1-8H,9H2,(H,17,18)(H,19,20)
InChIKeyMRDHRASNSFCCOI-UHFFFAOYSA-N
XLogP2.44
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.27
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(4-ethenylphenyl)methoxycarbonyl]terephthalic acid
CID 54141811
4-(3-carboxy-4-phenylmethoxycarbonylphenoxy)-2-phenylmethoxycarbonylbenzoic acid
CID 58500806
2-fluoro-4-phenylmethoxycarbonylbenzoic acid
CID 59295092
5-hydroxy-2-phenylmethoxycarbonylbenzoic acid
CID 70424833
dibenzyl 4-aminobenzene-1,3-dicarboxylate
CID 166736545
4-[3-carboxy-4-[(4-methylphenyl)methoxycarbonyl]benzoyl]-2-[(4-methylphenyl)methoxycarbonyl]benzoic acid
CID 58500782
4-O-benzyl 1-O,2-O-dibutyl benzene-1,2,4-tricarboxylate
CID 69232058
dibenzyl 4-bromobenzene-1,2-dicarboxylate
CID 23134371
dibenzyl 4-hydroxybenzene-1,2-dicarboxylate;dihexyl 4-hydroxybenzene-1,2-dicarboxylate;phthalic acid
CID 159562956
benzyl 2,4-dimethylbenzoate;dihydrochloride
CID 156703415
benzyl benzoate
CID 2345
2-[(4-tert-butylphenyl)methoxycarbonyl]-4-[4-[(4-tert-butylphenyl)methoxycarbonyl]-3-carboxybenzoyl]benzoic acid;4-[3-carboxy-4-[(4-methoxycarbonylphenyl)methoxycarbonyl]benzoyl]-2-[(4-methoxycarbonylphenyl)methoxycarbonyl]benzoic acid;4-[2-(3-carboxy-4-phenylmethoxycarbonylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-phenylmethoxycarbonylbenzoic acid
CID 160791972

Frequently Asked Questions

What is the IUPAC name of 2-phenylmethoxycarbonylterephthalic acid?
The IUPAC name of 2-phenylmethoxycarbonylterephthalic acid (CID 69248635) is 2-phenylmethoxycarbonylterephthalic acid.
What is the SMILES notation for 2-phenylmethoxycarbonylterephthalic acid?
The canonical SMILES for 2-phenylmethoxycarbonylterephthalic acid is O=C(O)c1ccc(C(=O)O)c(C(=O)OCc2ccccc2)c1.
What is the InChIKey of 2-phenylmethoxycarbonylterephthalic acid?
The InChIKey is MRDHRASNSFCCOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12O6/c17-14(18)11-6-7-12(15(19)20)13(8-11)16(21)22-9-10-4-2-1-3-5-10/h1-8H,9H2,(H,17,18)(H,19,20).
What are the key properties of 2-phenylmethoxycarbonylterephthalic acid?
2-phenylmethoxycarbonylterephthalic acid has a molecular weight of 300.27 g/mol, XLogP of 2.44, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylmethoxycarbonylterephthalic acid is sourced from PubChem (CID 69248635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).