benzyl 4-[1-(2-chloro-6-cyclopropylbenzoyl)-4,5,6,7-tetrahydroindazol-3-yl]-5-fluoro-2-phenylmethoxybenzoate

C38H32ClFN2O4 — CID 122458048

IUPACbenzyl 4-[1-(2-chloro-6-cyclopropylbenzoyl)-4,5,6,7-tetrahydroindazol-3-yl]-5-fluoro-2-phenylmethoxybenzoate
SMILESO=C(OCc1ccccc1)c1cc(F)c(-c2nn(C(=O)c3c(Cl)cccc3C3CC3)c3c2CCCC3)cc1OCc1ccccc1
InChIInChI=1S/C38H32ClFN2O4/c39-31-16-9-15-27(26-18-19-26)35(31)37(43)42-33-17-8-7-14-28(33)36(41-42)29-21-34(45-22-24-10-3-1-4-11-24)30(20-32(29)40)38(44)46-23-25-12-5-2-6-13-25/h1-6,9-13,15-16,20-21,26H,7-8,14,17-19,22-23H2
InChIKeyHJFJPBWCEVBRAT-UHFFFAOYSA-N
MW635.14 g/mol
LogP8.72
Rot. Bonds9

About benzyl 4-[1-(2-chloro-6-cyclopropylbenzoyl)-4,5,6,7-tetrahydroindazol-3-yl]-5-fluoro-2-phenylmethoxybenzoate

benzyl 4-[1-(2-chloro-6-cyclopropylbenzoyl)-4,5,6,7-tetrahydroindazol-3-yl]-5-fluoro-2-phenylmethoxybenzoate (PubChem CID 122458048) has the molecular formula C38H32ClFN2O4 and a molecular weight of 635.14 g/mol. Its IUPAC name is benzyl 4-[1-(2-chloro-6-cyclopropylbenzoyl)-4,5,6,7-tetrahydroindazol-3-yl]-5-fluoro-2-phenylmethoxybenzoate.

Molecular Properties

Compound Namebenzyl 4-[1-(2-chloro-6-cyclopropylbenzoyl)-4,5,6,7-tetrahydroindazol-3-yl]-5-fluoro-2-phenylmethoxybenzoate
PubChem CID122458048
Molecular FormulaC38H32ClFN2O4
Molecular Weight635.14 g/mol
Exact Mass634.20
IUPAC Namebenzyl 4-[1-(2-chloro-6-cyclopropylbenzoyl)-4,5,6,7-tetrahydroindazol-3-yl]-5-fluoro-2-phenylmethoxybenzoate
SMILESO=C(OCc1ccccc1)c1cc(F)c(-c2nn(C(=O)c3c(Cl)cccc3C3CC3)c3c2CCCC3)cc1OCc1ccccc1
InChIInChI=1S/C38H32ClFN2O4/c39-31-16-9-15-27(26-18-19-26)35(31)37(43)42-33-17-8-7-14-28(33)36(41-42)29-21-34(45-22-24-10-3-1-4-11-24)30(20-32(29)40)38(44)46-23-25-12-5-2-6-13-25/h1-6,9-13,15-16,20-21,26H,7-8,14,17-19,22-23H2
InChIKeyHJFJPBWCEVBRAT-UHFFFAOYSA-N
XLogP8.72
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.14
LogP ≤ 58.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of benzyl 4-[1-(2-chloro-6-cyclopropylbenzoyl)-4,5,6,7-tetrahydroindazol-3-yl]-5-fluoro-2-phenylmethoxybenzoate?
The IUPAC name of benzyl 4-[1-(2-chloro-6-cyclopropylbenzoyl)-4,5,6,7-tetrahydroindazol-3-yl]-5-fluoro-2-phenylmethoxybenzoate (CID 122458048) is benzyl 4-[1-(2-chloro-6-cyclopropylbenzoyl)-4,5,6,7-tetrahydroindazol-3-yl]-5-fluoro-2-phenylmethoxybenzoate.
What is the SMILES notation for benzyl 4-[1-(2-chloro-6-cyclopropylbenzoyl)-4,5,6,7-tetrahydroindazol-3-yl]-5-fluoro-2-phenylmethoxybenzoate?
The canonical SMILES for benzyl 4-[1-(2-chloro-6-cyclopropylbenzoyl)-4,5,6,7-tetrahydroindazol-3-yl]-5-fluoro-2-phenylmethoxybenzoate is O=C(OCc1ccccc1)c1cc(F)c(-c2nn(C(=O)c3c(Cl)cccc3C3CC3)c3c2CCCC3)cc1OCc1ccccc1.
What is the InChIKey of benzyl 4-[1-(2-chloro-6-cyclopropylbenzoyl)-4,5,6,7-tetrahydroindazol-3-yl]-5-fluoro-2-phenylmethoxybenzoate?
The InChIKey is HJFJPBWCEVBRAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H32ClFN2O4/c39-31-16-9-15-27(26-18-19-26)35(31)37(43)42-33-17-8-7-14-28(33)36(41-42)29-21-34(45-22-24-10-3-1-4-11-24)30(20-32(29)40)38(44)46-23-25-12-5-2-6-13-25/h1-6,9-13,15-16,20-21,26H,7-8,14,17-19,22-23H2.
What are the key properties of benzyl 4-[1-(2-chloro-6-cyclopropylbenzoyl)-4,5,6,7-tetrahydroindazol-3-yl]-5-fluoro-2-phenylmethoxybenzoate?
benzyl 4-[1-(2-chloro-6-cyclopropylbenzoyl)-4,5,6,7-tetrahydroindazol-3-yl]-5-fluoro-2-phenylmethoxybenzoate has a molecular weight of 635.14 g/mol, XLogP of 8.72, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[1-(2-chloro-6-cyclopropylbenzoyl)-4,5,6,7-tetrahydroindazol-3-yl]-5-fluoro-2-phenylmethoxybenzoate is sourced from PubChem (CID 122458048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).