2-[2-[4-[[4-[5-(carboxymethyl)-1,3-benzoxazol-2-yl]-2-fluorophenyl]carbamoylamino]-3-fluorophenyl]-1,3-benzoxazol-5-yl]acetic acid

C31H20F2N4O7 — CID 135341099

IUPAC2-[2-[4-[[4-[5-(carboxymethyl)-1,3-benzoxazol-2-yl]-2-fluorophenyl]carbamoylamino]-3-fluorophenyl]-1,3-benzoxazol-5-yl]acetic acid
SMILESO=C(O)Cc1ccc2oc(-c3ccc(NC(=O)Nc4ccc(-c5nc6cc(CC(=O)O)ccc6o5)cc4F)c(F)c3)nc2c1
InChIInChI=1S/C31H20F2N4O7/c32-19-13-17(29-34-23-9-15(11-27(38)39)1-7-25(23)43-29)3-5-21(19)36-31(42)37-22-6-4-18(14-20(22)33)30-35-24-10-16(12-28(40)41)2-8-26(24)44-30/h1-10,13-14H,11-12H2,(H,38,39)(H,40,41)(H2,36,37,42)
InChIKeyOQIIXTUVVHGQFF-UHFFFAOYSA-N
MW598.52 g/mol
LogP6.48
Rot. Bonds8

About 2-[2-[4-[[4-[5-(carboxymethyl)-1,3-benzoxazol-2-yl]-2-fluorophenyl]carbamoylamino]-3-fluorophenyl]-1,3-benzoxazol-5-yl]acetic acid

2-[2-[4-[[4-[5-(carboxymethyl)-1,3-benzoxazol-2-yl]-2-fluorophenyl]carbamoylamino]-3-fluorophenyl]-1,3-benzoxazol-5-yl]acetic acid (PubChem CID 135341099) has the molecular formula C31H20F2N4O7 and a molecular weight of 598.52 g/mol. Its IUPAC name is 2-[2-[4-[[4-[5-(carboxymethyl)-1,3-benzoxazol-2-yl]-2-fluorophenyl]carbamoylamino]-3-fluorophenyl]-1,3-benzoxazol-5-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[4-[[4-[5-(carboxymethyl)-1,3-benzoxazol-2-yl]-2-fluorophenyl]carbamoylamino]-3-fluorophenyl]-1,3-benzoxazol-5-yl]acetic acid
PubChem CID135341099
Molecular FormulaC31H20F2N4O7
Molecular Weight598.52 g/mol
Exact Mass598.13
IUPAC Name2-[2-[4-[[4-[5-(carboxymethyl)-1,3-benzoxazol-2-yl]-2-fluorophenyl]carbamoylamino]-3-fluorophenyl]-1,3-benzoxazol-5-yl]acetic acid
SMILESO=C(O)Cc1ccc2oc(-c3ccc(NC(=O)Nc4ccc(-c5nc6cc(CC(=O)O)ccc6o5)cc4F)c(F)c3)nc2c1
InChIInChI=1S/C31H20F2N4O7/c32-19-13-17(29-34-23-9-15(11-27(38)39)1-7-25(23)43-29)3-5-21(19)36-31(42)37-22-6-4-18(14-20(22)33)30-35-24-10-16(12-28(40)41)2-8-26(24)44-30/h1-10,13-14H,11-12H2,(H,38,39)(H,40,41)(H2,36,37,42)
InChIKeyOQIIXTUVVHGQFF-UHFFFAOYSA-N
XLogP6.48
TPSA167.79 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.52
LogP ≤ 56.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

2-[2-[3-[[3-[5-(carboxymethyl)-1,3-benzoxazol-2-yl]phenyl]carbamoylamino]phenyl]-1,3-benzoxazol-5-yl]acetic acid
CID 135341108
2-[2-(4-chlorophenyl)-1,3-benzoxazol-5-yl]acetic acid;methane
CID 66706315
2-[2-(4-methoxyphenyl)-1,3-benzoxazol-5-yl]acetic acid
CID 82036585
2-[[2-fluoro-4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamoylamino]-2-methylpropanoic acid
CID 155963512
2-[[2-fluoro-4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamoylamino]butanoic acid
CID 155963528
2-[[2-fluoro-4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamoylamino]-3-(4-fluorophenyl)-2-methylpropanoic acid
CID 155963478
2-[2-[4-[(E)-3-(4-fluoro-2-phosphanylanilino)-3-oxoprop-1-enyl]phenyl]-1,3-benzoxazol-5-yl]acetic acid
CID 142897956
2-[2-[4-[[N'-[4-[5-(carboxymethyl)-1,3-benzoxazol-2-yl]phenyl]carbamimidoyl]amino]phenyl]-1,3-benzoxazol-5-yl]acetic acid
CID 142438524
2-[2-fluoro-4-[5-(2-methoxy-2-oxoethyl)-1,3-benzoxazol-2-yl]phenyl]prop-2-enoic acid
CID 142897974
(E)-N-[4-(5-ethyl-1,3-benzoxazol-2-yl)-2-fluorophenyl]-3-[2-(trifluoromethyl)phenyl]prop-2-enamide
CID 142897985
potassium (2S)-3-(2,4-difluorophenyl)-2-[[2-fluoro-4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamoylamino]propanoate
CID 155963499
potassium 2-[[2-fluoro-4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamoylamino]-5-methylhex-4-enoate
CID 155963517

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[[4-[5-(carboxymethyl)-1,3-benzoxazol-2-yl]-2-fluorophenyl]carbamoylamino]-3-fluorophenyl]-1,3-benzoxazol-5-yl]acetic acid?
The IUPAC name of 2-[2-[4-[[4-[5-(carboxymethyl)-1,3-benzoxazol-2-yl]-2-fluorophenyl]carbamoylamino]-3-fluorophenyl]-1,3-benzoxazol-5-yl]acetic acid (CID 135341099) is 2-[2-[4-[[4-[5-(carboxymethyl)-1,3-benzoxazol-2-yl]-2-fluorophenyl]carbamoylamino]-3-fluorophenyl]-1,3-benzoxazol-5-yl]acetic acid.
What is the SMILES notation for 2-[2-[4-[[4-[5-(carboxymethyl)-1,3-benzoxazol-2-yl]-2-fluorophenyl]carbamoylamino]-3-fluorophenyl]-1,3-benzoxazol-5-yl]acetic acid?
The canonical SMILES for 2-[2-[4-[[4-[5-(carboxymethyl)-1,3-benzoxazol-2-yl]-2-fluorophenyl]carbamoylamino]-3-fluorophenyl]-1,3-benzoxazol-5-yl]acetic acid is O=C(O)Cc1ccc2oc(-c3ccc(NC(=O)Nc4ccc(-c5nc6cc(CC(=O)O)ccc6o5)cc4F)c(F)c3)nc2c1.
What is the InChIKey of 2-[2-[4-[[4-[5-(carboxymethyl)-1,3-benzoxazol-2-yl]-2-fluorophenyl]carbamoylamino]-3-fluorophenyl]-1,3-benzoxazol-5-yl]acetic acid?
The InChIKey is OQIIXTUVVHGQFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H20F2N4O7/c32-19-13-17(29-34-23-9-15(11-27(38)39)1-7-25(23)43-29)3-5-21(19)36-31(42)37-22-6-4-18(14-20(22)33)30-35-24-10-16(12-28(40)41)2-8-26(24)44-30/h1-10,13-14H,11-12H2,(H,38,39)(H,40,41)(H2,36,37,42).
What are the key properties of 2-[2-[4-[[4-[5-(carboxymethyl)-1,3-benzoxazol-2-yl]-2-fluorophenyl]carbamoylamino]-3-fluorophenyl]-1,3-benzoxazol-5-yl]acetic acid?
2-[2-[4-[[4-[5-(carboxymethyl)-1,3-benzoxazol-2-yl]-2-fluorophenyl]carbamoylamino]-3-fluorophenyl]-1,3-benzoxazol-5-yl]acetic acid has a molecular weight of 598.52 g/mol, XLogP of 6.48, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[[4-[5-(carboxymethyl)-1,3-benzoxazol-2-yl]-2-fluorophenyl]carbamoylamino]-3-fluorophenyl]-1,3-benzoxazol-5-yl]acetic acid is sourced from PubChem (CID 135341099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).