5-[3-carboxy-4-[[5-[2-[3-[[(Z)-3-carboxyprop-2-enoyl]amino]-4-hydroxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]carbamoyl]phenoxy]-2-[2-[[(Z)-3-carboxyprop-2-enoyl]amino]ethylcarbamoyl]benzoic acid

C41H30F6N4O15 — CID 59346237

IUPAC5-[3-carboxy-4-[[5-[2-[3-[[(Z)-3-carboxyprop-2-enoyl]amino]-4-hydroxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]carbamoyl]phenoxy]-2-[2-[[(Z)-3-carboxyprop-2-enoyl]amino]ethylcarbamoyl]benzoic acid
SMILESO=C(O)/C=C\C(=O)NCCNC(=O)c1ccc(Oc2ccc(C(=O)Nc3cc(C(c4ccc(O)c(NC(=O)/C=C\C(=O)O)c4)(C(F)(F)F)C(F)(F)F)ccc3O)c(C(=O)O)c2)cc1C(=O)O
InChIInChI=1S/C41H30F6N4O15/c42-40(43,44)39(41(45,46)47,19-1-7-29(52)27(15-19)50-32(55)10-12-34(58)59)20-2-8-30(53)28(16-20)51-36(61)24-6-4-22(18-26(24)38(64)65)66-21-3-5-23(25(17-21)37(62)63)35(60)49-14-13-48-31(54)9-11-33(56)57/h1-12,15-18,52-53H,13-14H2,(H,48,54)(H,49,60)(H,50,55)(H,51,61)(H,56,57)(H,58,59)(H,62,63)(H,64,65)/b11-9-,12-10-
InChIKeyARJCZYRZCOQJOJ-HWAYABPNSA-N
MW932.69 g/mol
LogP5.02
Rot. Bonds17

About 5-[3-carboxy-4-[[5-[2-[3-[[(Z)-3-carboxyprop-2-enoyl]amino]-4-hydroxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]carbamoyl]phenoxy]-2-[2-[[(Z)-3-carboxyprop-2-enoyl]amino]ethylcarbamoyl]benzoic acid

5-[3-carboxy-4-[[5-[2-[3-[[(Z)-3-carboxyprop-2-enoyl]amino]-4-hydroxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]carbamoyl]phenoxy]-2-[2-[[(Z)-3-carboxyprop-2-enoyl]amino]ethylcarbamoyl]benzoic acid (PubChem CID 59346237) has the molecular formula C41H30F6N4O15 and a molecular weight of 932.69 g/mol. Its IUPAC name is 5-[3-carboxy-4-[[5-[2-[3-[[(Z)-3-carboxyprop-2-enoyl]amino]-4-hydroxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]carbamoyl]phenoxy]-2-[2-[[(Z)-3-carboxyprop-2-enoyl]amino]ethylcarbamoyl]benzoic acid.

Molecular Properties

Compound Name5-[3-carboxy-4-[[5-[2-[3-[[(Z)-3-carboxyprop-2-enoyl]amino]-4-hydroxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]carbamoyl]phenoxy]-2-[2-[[(Z)-3-carboxyprop-2-enoyl]amino]ethylcarbamoyl]benzoic acid
PubChem CID59346237
Molecular FormulaC41H30F6N4O15
Molecular Weight932.69 g/mol
Exact Mass932.16
IUPAC Name5-[3-carboxy-4-[[5-[2-[3-[[(Z)-3-carboxyprop-2-enoyl]amino]-4-hydroxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]carbamoyl]phenoxy]-2-[2-[[(Z)-3-carboxyprop-2-enoyl]amino]ethylcarbamoyl]benzoic acid
SMILESO=C(O)/C=C\C(=O)NCCNC(=O)c1ccc(Oc2ccc(C(=O)Nc3cc(C(c4ccc(O)c(NC(=O)/C=C\C(=O)O)c4)(C(F)(F)F)C(F)(F)F)ccc3O)c(C(=O)O)c2)cc1C(=O)O
InChIInChI=1S/C41H30F6N4O15/c42-40(43,44)39(41(45,46)47,19-1-7-29(52)27(15-19)50-32(55)10-12-34(58)59)20-2-8-30(53)28(16-20)51-36(61)24-6-4-22(18-26(24)38(64)65)66-21-3-5-23(25(17-21)37(62)63)35(60)49-14-13-48-31(54)9-11-33(56)57/h1-12,15-18,52-53H,13-14H2,(H,48,54)(H,49,60)(H,50,55)(H,51,61)(H,56,57)(H,58,59)(H,62,63)(H,64,65)/b11-9-,12-10-
InChIKeyARJCZYRZCOQJOJ-HWAYABPNSA-N
XLogP5.02
TPSA315.29 Ų
H-Bond Donors10
H-Bond Acceptors11
Rotatable Bonds17
Heavy Atoms66
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500932.69
LogP ≤ 55.02
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[3-carboxy-4-[[5-[2-[3-[[(Z)-3-carboxyprop-2-enoyl]amino]-4-hydroxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]carbamoyl]phenoxy]-2-[2-[[(Z)-3-carboxyprop-2-enoyl]amino]ethylcarbamoyl]benzoic acid?
The IUPAC name of 5-[3-carboxy-4-[[5-[2-[3-[[(Z)-3-carboxyprop-2-enoyl]amino]-4-hydroxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]carbamoyl]phenoxy]-2-[2-[[(Z)-3-carboxyprop-2-enoyl]amino]ethylcarbamoyl]benzoic acid (CID 59346237) is 5-[3-carboxy-4-[[5-[2-[3-[[(Z)-3-carboxyprop-2-enoyl]amino]-4-hydroxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]carbamoyl]phenoxy]-2-[2-[[(Z)-3-carboxyprop-2-enoyl]amino]ethylcarbamoyl]benzoic acid.
What is the SMILES notation for 5-[3-carboxy-4-[[5-[2-[3-[[(Z)-3-carboxyprop-2-enoyl]amino]-4-hydroxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]carbamoyl]phenoxy]-2-[2-[[(Z)-3-carboxyprop-2-enoyl]amino]ethylcarbamoyl]benzoic acid?
The canonical SMILES for 5-[3-carboxy-4-[[5-[2-[3-[[(Z)-3-carboxyprop-2-enoyl]amino]-4-hydroxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]carbamoyl]phenoxy]-2-[2-[[(Z)-3-carboxyprop-2-enoyl]amino]ethylcarbamoyl]benzoic acid is O=C(O)/C=C\C(=O)NCCNC(=O)c1ccc(Oc2ccc(C(=O)Nc3cc(C(c4ccc(O)c(NC(=O)/C=C\C(=O)O)c4)(C(F)(F)F)C(F)(F)F)ccc3O)c(C(=O)O)c2)cc1C(=O)O.
What is the InChIKey of 5-[3-carboxy-4-[[5-[2-[3-[[(Z)-3-carboxyprop-2-enoyl]amino]-4-hydroxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]carbamoyl]phenoxy]-2-[2-[[(Z)-3-carboxyprop-2-enoyl]amino]ethylcarbamoyl]benzoic acid?
The InChIKey is ARJCZYRZCOQJOJ-HWAYABPNSA-N. The full InChI is InChI=1S/C41H30F6N4O15/c42-40(43,44)39(41(45,46)47,19-1-7-29(52)27(15-19)50-32(55)10-12-34(58)59)20-2-8-30(53)28(16-20)51-36(61)24-6-4-22(18-26(24)38(64)65)66-21-3-5-23(25(17-21)37(62)63)35(60)49-14-13-48-31(54)9-11-33(56)57/h1-12,15-18,52-53H,13-14H2,(H,48,54)(H,49,60)(H,50,55)(H,51,61)(H,56,57)(H,58,59)(H,62,63)(H,64,65)/b11-9-,12-10-.
What are the key properties of 5-[3-carboxy-4-[[5-[2-[3-[[(Z)-3-carboxyprop-2-enoyl]amino]-4-hydroxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]carbamoyl]phenoxy]-2-[2-[[(Z)-3-carboxyprop-2-enoyl]amino]ethylcarbamoyl]benzoic acid?
5-[3-carboxy-4-[[5-[2-[3-[[(Z)-3-carboxyprop-2-enoyl]amino]-4-hydroxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]carbamoyl]phenoxy]-2-[2-[[(Z)-3-carboxyprop-2-enoyl]amino]ethylcarbamoyl]benzoic acid has a molecular weight of 932.69 g/mol, XLogP of 5.02, 17 rotatable bonds, 10 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-carboxy-4-[[5-[2-[3-[[(Z)-3-carboxyprop-2-enoyl]amino]-4-hydroxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]carbamoyl]phenoxy]-2-[2-[[(Z)-3-carboxyprop-2-enoyl]amino]ethylcarbamoyl]benzoic acid is sourced from PubChem (CID 59346237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).