2-[[4-[4-[(2-carboxy-4-ethynoxybenzoyl)amino]phenoxy]anilino]oxymethyl]-5-(2-phenoxyethoxy)benzoic acid

C38H30N2O10 — CID 20733267

IUPAC2-[[4-[4-[(2-carboxy-4-ethynoxybenzoyl)amino]phenoxy]anilino]oxymethyl]-5-(2-phenoxyethoxy)benzoic acid
SMILESC#COc1ccc(C(=O)Nc2ccc(Oc3ccc(NOCc4ccc(OCCOc5ccccc5)cc4C(=O)O)cc3)cc2)c(C(=O)O)c1
InChIInChI=1S/C38H30N2O10/c1-2-46-31-18-19-33(35(23-31)38(44)45)36(41)39-26-9-14-29(15-10-26)50-30-16-11-27(12-17-30)40-49-24-25-8-13-32(22-34(25)37(42)43)48-21-20-47-28-6-4-3-5-7-28/h1,3-19,22-23,40H,20-21,24H2,(H,39,41)(H,42,43)(H,44,45)
InChIKeyTUAMWUPVDADPNO-UHFFFAOYSA-N
MW674.66 g/mol
LogP7.10
Rot. Bonds16

About 2-[[4-[4-[(2-carboxy-4-ethynoxybenzoyl)amino]phenoxy]anilino]oxymethyl]-5-(2-phenoxyethoxy)benzoic acid

2-[[4-[4-[(2-carboxy-4-ethynoxybenzoyl)amino]phenoxy]anilino]oxymethyl]-5-(2-phenoxyethoxy)benzoic acid (PubChem CID 20733267) has the molecular formula C38H30N2O10 and a molecular weight of 674.66 g/mol. Its IUPAC name is 2-[[4-[4-[(2-carboxy-4-ethynoxybenzoyl)amino]phenoxy]anilino]oxymethyl]-5-(2-phenoxyethoxy)benzoic acid.

Molecular Properties

Compound Name2-[[4-[4-[(2-carboxy-4-ethynoxybenzoyl)amino]phenoxy]anilino]oxymethyl]-5-(2-phenoxyethoxy)benzoic acid
PubChem CID20733267
Molecular FormulaC38H30N2O10
Molecular Weight674.66 g/mol
Exact Mass674.19
IUPAC Name2-[[4-[4-[(2-carboxy-4-ethynoxybenzoyl)amino]phenoxy]anilino]oxymethyl]-5-(2-phenoxyethoxy)benzoic acid
SMILESC#COc1ccc(C(=O)Nc2ccc(Oc3ccc(NOCc4ccc(OCCOc5ccccc5)cc4C(=O)O)cc3)cc2)c(C(=O)O)c1
InChIInChI=1S/C38H30N2O10/c1-2-46-31-18-19-33(35(23-31)38(44)45)36(41)39-26-9-14-29(15-10-26)50-30-16-11-27(12-17-30)40-49-24-25-8-13-32(22-34(25)37(42)43)48-21-20-47-28-6-4-3-5-7-28/h1,3-19,22-23,40H,20-21,24H2,(H,39,41)(H,42,43)(H,44,45)
InChIKeyTUAMWUPVDADPNO-UHFFFAOYSA-N
XLogP7.10
TPSA161.88 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.66
LogP ≤ 57.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 2-[[4-[4-[(2-carboxy-4-ethynoxybenzoyl)amino]phenoxy]anilino]oxymethyl]-5-(2-phenoxyethoxy)benzoic acid with MolForge

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Related Compounds

2-[[6-[(2-carboxy-4-ethynoxybenzoyl)amino]hexylamino]oxymethyl]-5-(2-phenoxyethoxy)benzoic acid
CID 20733404
2-[[4-[4-[(2-carboxyphenyl)methoxyamino]phenoxy]phenyl]carbamoyl]-5-hydroxybenzoic acid
CID 20733372
2-[[4-[4-(2-carboxy-4-ethynoxybenzoyl)oxyphenyl]phenyl]peroxymethyl]-5-(2-phenoxyethoxy)benzoic acid
CID 20733270
2-[[4-[4-[[2-(hydroperoxymethyl)-4-hydroxyphenyl]methoxyamino]phenoxy]phenyl]carbamoyl]-5-hydroxybenzoic acid
CID 59936011
2-[[4-[2-[4-(2-carboxy-4-ethynoxybenzoyl)oxyphenyl]propan-2-yl]phenyl]peroxymethyl]-5-(2-phenoxyethoxy)benzoic acid
CID 20733076
2-[2-(2-carboxy-4-ethynoxybenzoyl)oxypropan-2-ylperoxymethyl]-5-(2-phenoxyethoxy)benzoic acid;phenol
CID 158660119
2-[[4-[4-[(2-carboxy-5-phenylbenzoyl)amino]phenoxy]anilino]oxymethyl]-4-phenylbenzoic acid
CID 20733347
2-[[4-[4-[4-[(2-carboxy-5-methoxycarbonylbenzoyl)amino]phenoxy]phenoxy]anilino]oxymethyl]-4-methoxycarbonylbenzoic acid
CID 20733388
2-[[4-[3-[4-[(2-carboxy-5-phenylmethoxycarbonylbenzoyl)amino]phenoxy]phenoxy]anilino]oxymethyl]-4-phenylmethoxycarbonylbenzoic acid
CID 20733450
2-[[4-[4-[2-[4-[4-(2-carboxy-5-ethynoxybenzoyl)oxyphenoxy]phenyl]propan-2-yl]phenoxy]phenyl]peroxymethyl]-4-(2-phenoxyethoxy)benzoic acid;phenol
CID 162144670
2-[[4-[4-[2-[4-[4-[(2-carboxy-5-hydroxybenzoyl)amino]phenoxy]phenyl]propan-2-yl]phenoxy]anilino]oxymethyl]-4-hydroxybenzoic acid
CID 20733227
5-[(4-phenoxyphenyl)carbamoyl]benzene-1,2,3,4-tetracarboxylic acid
CID 139671784

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[4-[(2-carboxy-4-ethynoxybenzoyl)amino]phenoxy]anilino]oxymethyl]-5-(2-phenoxyethoxy)benzoic acid?
The IUPAC name of 2-[[4-[4-[(2-carboxy-4-ethynoxybenzoyl)amino]phenoxy]anilino]oxymethyl]-5-(2-phenoxyethoxy)benzoic acid (CID 20733267) is 2-[[4-[4-[(2-carboxy-4-ethynoxybenzoyl)amino]phenoxy]anilino]oxymethyl]-5-(2-phenoxyethoxy)benzoic acid.
What is the SMILES notation for 2-[[4-[4-[(2-carboxy-4-ethynoxybenzoyl)amino]phenoxy]anilino]oxymethyl]-5-(2-phenoxyethoxy)benzoic acid?
The canonical SMILES for 2-[[4-[4-[(2-carboxy-4-ethynoxybenzoyl)amino]phenoxy]anilino]oxymethyl]-5-(2-phenoxyethoxy)benzoic acid is C#COc1ccc(C(=O)Nc2ccc(Oc3ccc(NOCc4ccc(OCCOc5ccccc5)cc4C(=O)O)cc3)cc2)c(C(=O)O)c1.
What is the InChIKey of 2-[[4-[4-[(2-carboxy-4-ethynoxybenzoyl)amino]phenoxy]anilino]oxymethyl]-5-(2-phenoxyethoxy)benzoic acid?
The InChIKey is TUAMWUPVDADPNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H30N2O10/c1-2-46-31-18-19-33(35(23-31)38(44)45)36(41)39-26-9-14-29(15-10-26)50-30-16-11-27(12-17-30)40-49-24-25-8-13-32(22-34(25)37(42)43)48-21-20-47-28-6-4-3-5-7-28/h1,3-19,22-23,40H,20-21,24H2,(H,39,41)(H,42,43)(H,44,45).
What are the key properties of 2-[[4-[4-[(2-carboxy-4-ethynoxybenzoyl)amino]phenoxy]anilino]oxymethyl]-5-(2-phenoxyethoxy)benzoic acid?
2-[[4-[4-[(2-carboxy-4-ethynoxybenzoyl)amino]phenoxy]anilino]oxymethyl]-5-(2-phenoxyethoxy)benzoic acid has a molecular weight of 674.66 g/mol, XLogP of 7.10, 16 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[4-[(2-carboxy-4-ethynoxybenzoyl)amino]phenoxy]anilino]oxymethyl]-5-(2-phenoxyethoxy)benzoic acid is sourced from PubChem (CID 20733267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).