2-butanoyloxy-4-[(3-chloro-5-fluoro-2-hydroxyphenyl)methylamino]-3-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)benzoic acid

C28H33ClFNO5 — CID 90384784

IUPAC2-butanoyloxy-4-[(3-chloro-5-fluoro-2-hydroxyphenyl)methylamino]-3-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)benzoic acid
SMILESCCCC(=O)Oc1c(C(=O)O)ccc(NCc2cc(F)cc(Cl)c2O)c1C1CC2CCC1(C)C2(C)C
InChIInChI=1S/C28H33ClFNO5/c1-5-6-22(32)36-25-18(26(34)35)7-8-21(31-14-15-11-17(30)13-20(29)24(15)33)23(25)19-12-16-9-10-28(19,4)27(16,2)3/h7-8,11,13,16,19,31,33H,5-6,9-10,12,14H2,1-4H3,(H,34,35)
InChIKeyUDNXVJVURPWTOT-UHFFFAOYSA-N
MW518.03 g/mol
LogP7.13
Rot. Bonds8

About 2-butanoyloxy-4-[(3-chloro-5-fluoro-2-hydroxyphenyl)methylamino]-3-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)benzoic acid

2-butanoyloxy-4-[(3-chloro-5-fluoro-2-hydroxyphenyl)methylamino]-3-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)benzoic acid (PubChem CID 90384784) has the molecular formula C28H33ClFNO5 and a molecular weight of 518.03 g/mol. Its IUPAC name is 2-butanoyloxy-4-[(3-chloro-5-fluoro-2-hydroxyphenyl)methylamino]-3-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)benzoic acid.

Molecular Properties

Compound Name2-butanoyloxy-4-[(3-chloro-5-fluoro-2-hydroxyphenyl)methylamino]-3-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)benzoic acid
PubChem CID90384784
Molecular FormulaC28H33ClFNO5
Molecular Weight518.03 g/mol
Exact Mass517.20
IUPAC Name2-butanoyloxy-4-[(3-chloro-5-fluoro-2-hydroxyphenyl)methylamino]-3-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)benzoic acid
SMILESCCCC(=O)Oc1c(C(=O)O)ccc(NCc2cc(F)cc(Cl)c2O)c1C1CC2CCC1(C)C2(C)C
InChIInChI=1S/C28H33ClFNO5/c1-5-6-22(32)36-25-18(26(34)35)7-8-21(31-14-15-11-17(30)13-20(29)24(15)33)23(25)19-12-16-9-10-28(19,4)27(16,2)3/h7-8,11,13,16,19,31,33H,5-6,9-10,12,14H2,1-4H3,(H,34,35)
InChIKeyUDNXVJVURPWTOT-UHFFFAOYSA-N
XLogP7.13
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.03
LogP ≤ 57.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-butanoyloxy-4-[(3-chloro-5-fluoro-2-hydroxyphenyl)methylamino]-3-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)benzoic acid?
The IUPAC name of 2-butanoyloxy-4-[(3-chloro-5-fluoro-2-hydroxyphenyl)methylamino]-3-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)benzoic acid (CID 90384784) is 2-butanoyloxy-4-[(3-chloro-5-fluoro-2-hydroxyphenyl)methylamino]-3-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)benzoic acid.
What is the SMILES notation for 2-butanoyloxy-4-[(3-chloro-5-fluoro-2-hydroxyphenyl)methylamino]-3-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)benzoic acid?
The canonical SMILES for 2-butanoyloxy-4-[(3-chloro-5-fluoro-2-hydroxyphenyl)methylamino]-3-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)benzoic acid is CCCC(=O)Oc1c(C(=O)O)ccc(NCc2cc(F)cc(Cl)c2O)c1C1CC2CCC1(C)C2(C)C.
What is the InChIKey of 2-butanoyloxy-4-[(3-chloro-5-fluoro-2-hydroxyphenyl)methylamino]-3-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)benzoic acid?
The InChIKey is UDNXVJVURPWTOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33ClFNO5/c1-5-6-22(32)36-25-18(26(34)35)7-8-21(31-14-15-11-17(30)13-20(29)24(15)33)23(25)19-12-16-9-10-28(19,4)27(16,2)3/h7-8,11,13,16,19,31,33H,5-6,9-10,12,14H2,1-4H3,(H,34,35).
What are the key properties of 2-butanoyloxy-4-[(3-chloro-5-fluoro-2-hydroxyphenyl)methylamino]-3-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)benzoic acid?
2-butanoyloxy-4-[(3-chloro-5-fluoro-2-hydroxyphenyl)methylamino]-3-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)benzoic acid has a molecular weight of 518.03 g/mol, XLogP of 7.13, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butanoyloxy-4-[(3-chloro-5-fluoro-2-hydroxyphenyl)methylamino]-3-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)benzoic acid is sourced from PubChem (CID 90384784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).