2-[formyl-[(4-phenoxyphenyl)methyl]amino]terephthalic acid

C22H17NO6 — CID 57028567

IUPAC2-[formyl-[(4-phenoxyphenyl)methyl]amino]terephthalic acid
SMILESO=CN(Cc1ccc(Oc2ccccc2)cc1)c1cc(C(=O)O)ccc1C(=O)O
InChIInChI=1S/C22H17NO6/c24-14-23(20-12-16(21(25)26)8-11-19(20)22(27)28)13-15-6-9-18(10-7-15)29-17-4-2-1-3-5-17/h1-12,14H,13H2,(H,25,26)(H,27,28)
InChIKeyFQTLFNLKQDCQDT-UHFFFAOYSA-N
MW391.38 g/mol
LogP4.04
Rot. Bonds8

About 2-[formyl-[(4-phenoxyphenyl)methyl]amino]terephthalic acid

2-[formyl-[(4-phenoxyphenyl)methyl]amino]terephthalic acid (PubChem CID 57028567) has the molecular formula C22H17NO6 and a molecular weight of 391.38 g/mol. Its IUPAC name is 2-[formyl-[(4-phenoxyphenyl)methyl]amino]terephthalic acid.

Molecular Properties

Compound Name2-[formyl-[(4-phenoxyphenyl)methyl]amino]terephthalic acid
PubChem CID57028567
Molecular FormulaC22H17NO6
Molecular Weight391.38 g/mol
Exact Mass391.11
IUPAC Name2-[formyl-[(4-phenoxyphenyl)methyl]amino]terephthalic acid
SMILESO=CN(Cc1ccc(Oc2ccccc2)cc1)c1cc(C(=O)O)ccc1C(=O)O
InChIInChI=1S/C22H17NO6/c24-14-23(20-12-16(21(25)26)8-11-19(20)22(27)28)13-15-6-9-18(10-7-15)29-17-4-2-1-3-5-17/h1-12,14H,13H2,(H,25,26)(H,27,28)
InChIKeyFQTLFNLKQDCQDT-UHFFFAOYSA-N
XLogP4.04
TPSA104.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.38
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-ethyl-4-phenoxybenzoic acid;tungsten
CID 167701074
4-[(2-methoxyphenyl)methyl-[(4-phenoxyphenyl)methyl]carbamoyl]phthalic acid
CID 67767368
4-phenoxybenzoic acid;hydrochloride
CID 70385625
4-(4-carboxyphenoxy)benzoic acid;2-[(2-carboxyphenyl)methyl]benzoic acid
CID 70360601
4-phenoxybenzoyl bromide
CID 116924551
4-[benzyl-[(4-phenoxyphenyl)methyl]carbamoyl]-6-methoxybenzene-1,3-dicarboxylic acid
CID 67767390
5-[benzyl-(4-phenoxybenzoyl)amino]-2-hydroxybenzoic acid
CID 74221821
5-[(4-phenoxyphenyl)methyl-(3-phenylprop-2-enyl)carbamoyl]benzene-1,2,4-tricarboxylic acid
CID 67767323
4-[[4-(4-carboxyphenoxy)phenyl]methoxy]phthalic acid
CID 141018936
4-[(3-fluoro-N-formylanilino)methyl]benzoic acid
CID 20848164
4-[[benzoyl-[2-[4-(3-methoxyphenoxy)phenyl]ethenyl]amino]methyl]benzoic acid
CID 174790986
dimethyl 4-[benzyl-[(4-phenoxyphenyl)methyl]carbamoyl]benzene-1,3-dicarboxylate
CID 67767744

Frequently Asked Questions

What is the IUPAC name of 2-[formyl-[(4-phenoxyphenyl)methyl]amino]terephthalic acid?
The IUPAC name of 2-[formyl-[(4-phenoxyphenyl)methyl]amino]terephthalic acid (CID 57028567) is 2-[formyl-[(4-phenoxyphenyl)methyl]amino]terephthalic acid.
What is the SMILES notation for 2-[formyl-[(4-phenoxyphenyl)methyl]amino]terephthalic acid?
The canonical SMILES for 2-[formyl-[(4-phenoxyphenyl)methyl]amino]terephthalic acid is O=CN(Cc1ccc(Oc2ccccc2)cc1)c1cc(C(=O)O)ccc1C(=O)O.
What is the InChIKey of 2-[formyl-[(4-phenoxyphenyl)methyl]amino]terephthalic acid?
The InChIKey is FQTLFNLKQDCQDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17NO6/c24-14-23(20-12-16(21(25)26)8-11-19(20)22(27)28)13-15-6-9-18(10-7-15)29-17-4-2-1-3-5-17/h1-12,14H,13H2,(H,25,26)(H,27,28).
What are the key properties of 2-[formyl-[(4-phenoxyphenyl)methyl]amino]terephthalic acid?
2-[formyl-[(4-phenoxyphenyl)methyl]amino]terephthalic acid has a molecular weight of 391.38 g/mol, XLogP of 4.04, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[formyl-[(4-phenoxyphenyl)methyl]amino]terephthalic acid is sourced from PubChem (CID 57028567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).