3-[4-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]phenyl]benzoic acid

C29H23NO4 — CID 67187541

IUPAC3-[4-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]phenyl]benzoic acid
SMILESO=C(NCc1ccc(-c2cccc(C(=O)O)c2)cc1)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C29H23NO4/c31-28(32)22-7-5-6-21(16-22)20-14-12-19(13-15-20)17-30-29(33)34-18-27-25-10-3-1-8-23(25)24-9-2-4-11-26(24)27/h1-16,27H,17-18H2,(H,30,33)(H,31,32)
InChIKeyISKYVDSKLGPEGI-UHFFFAOYSA-N
MW449.51 g/mol
LogP6.09
Rot. Bonds6

About 3-[4-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]phenyl]benzoic acid

3-[4-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]phenyl]benzoic acid (PubChem CID 67187541) has the molecular formula C29H23NO4 and a molecular weight of 449.51 g/mol. Its IUPAC name is 3-[4-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name3-[4-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]phenyl]benzoic acid
PubChem CID67187541
Molecular FormulaC29H23NO4
Molecular Weight449.51 g/mol
Exact Mass449.16
IUPAC Name3-[4-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]phenyl]benzoic acid
SMILESO=C(NCc1ccc(-c2cccc(C(=O)O)c2)cc1)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C29H23NO4/c31-28(32)22-7-5-6-21(16-22)20-14-12-19(13-15-20)17-30-29(33)34-18-27-25-10-3-1-8-23(25)24-9-2-4-11-26(24)27/h1-16,27H,17-18H2,(H,30,33)(H,31,32)
InChIKeyISKYVDSKLGPEGI-UHFFFAOYSA-N
XLogP6.09
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.51
LogP ≤ 56.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]phenyl]benzoic acid?
The IUPAC name of 3-[4-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]phenyl]benzoic acid (CID 67187541) is 3-[4-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]phenyl]benzoic acid.
What is the SMILES notation for 3-[4-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]phenyl]benzoic acid?
The canonical SMILES for 3-[4-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]phenyl]benzoic acid is O=C(NCc1ccc(-c2cccc(C(=O)O)c2)cc1)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 3-[4-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]phenyl]benzoic acid?
The InChIKey is ISKYVDSKLGPEGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23NO4/c31-28(32)22-7-5-6-21(16-22)20-14-12-19(13-15-20)17-30-29(33)34-18-27-25-10-3-1-8-23(25)24-9-2-4-11-26(24)27/h1-16,27H,17-18H2,(H,30,33)(H,31,32).
What are the key properties of 3-[4-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]phenyl]benzoic acid?
3-[4-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]phenyl]benzoic acid has a molecular weight of 449.51 g/mol, XLogP of 6.09, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]phenyl]benzoic acid is sourced from PubChem (CID 67187541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).