3-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(4-methoxyphenyl)methyl]benzoic acid

C30H25NO5 — CID 11655926

IUPAC3-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(4-methoxyphenyl)methyl]benzoic acid
SMILESCOc1ccc(Cc2cc(NC(=O)OCC3c4ccccc4-c4ccccc43)cc(C(=O)O)c2)cc1
InChIInChI=1S/C30H25NO5/c1-35-23-12-10-19(11-13-23)14-20-15-21(29(32)33)17-22(16-20)31-30(34)36-18-28-26-8-4-2-6-24(26)25-7-3-5-9-27(25)28/h2-13,15-17,28H,14,18H2,1H3,(H,31,34)(H,32,33)
InChIKeyDOCICZIWJNUAGH-UHFFFAOYSA-N
MW479.53 g/mol
LogP6.35
Rot. Bonds7

About 3-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(4-methoxyphenyl)methyl]benzoic acid

3-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(4-methoxyphenyl)methyl]benzoic acid (PubChem CID 11655926) has the molecular formula C30H25NO5 and a molecular weight of 479.53 g/mol. Its IUPAC name is 3-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(4-methoxyphenyl)methyl]benzoic acid.

Molecular Properties

Compound Name3-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(4-methoxyphenyl)methyl]benzoic acid
PubChem CID11655926
Molecular FormulaC30H25NO5
Molecular Weight479.53 g/mol
Exact Mass479.17
IUPAC Name3-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(4-methoxyphenyl)methyl]benzoic acid
SMILESCOc1ccc(Cc2cc(NC(=O)OCC3c4ccccc4-c4ccccc43)cc(C(=O)O)c2)cc1
InChIInChI=1S/C30H25NO5/c1-35-23-12-10-19(11-13-23)14-20-15-21(29(32)33)17-22(16-20)31-30(34)36-18-28-26-8-4-2-6-24(26)25-7-3-5-9-27(25)28/h2-13,15-17,28H,14,18H2,1H3,(H,31,34)(H,32,33)
InChIKeyDOCICZIWJNUAGH-UHFFFAOYSA-N
XLogP6.35
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.53
LogP ≤ 56.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(4-methoxyphenyl)methyl]benzoic acid with MolForge

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Related Compounds

3-dimethylphosphoryl-5-(9H-fluoren-9-ylmethoxycarbonylamino)benzoic acid
CID 155823318
9H-fluoren-9-ylmethyl N-[3-amino-5-(hydroxymethyl)phenyl]carbamate
CID 130985765
(2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-3-(4-methoxyphenyl)propanoic acid
CID 7014947
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-(4-methoxyphenyl)propanoic acid
CID 163335635
9H-fluoren-9-ylmethyl (4-methoxyphenyl)methyl carbonate
CID 173166332
benzyl N-[3-(9H-fluoren-9-ylmethoxycarbonylamino)phenyl]carbamate
CID 141445074
9H-fluoren-9-ylmethyl N-[4-[(2-methylpropan-2-yl)oxycarbamoyl]phenyl]carbamate
CID 141231011
3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-hydroxybenzoic acid
CID 22569049
(2R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-(4-methoxyphenyl)propanoic acid
CID 91810266
methane;(4-methoxyphenyl)methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoate
CID 51341624
CID 58624123
CID 58624123
9H-fluoren-9-ylmethyl N-(4-aminophenyl)carbamate
CID 11450338

Frequently Asked Questions

What is the IUPAC name of 3-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(4-methoxyphenyl)methyl]benzoic acid?
The IUPAC name of 3-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(4-methoxyphenyl)methyl]benzoic acid (CID 11655926) is 3-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(4-methoxyphenyl)methyl]benzoic acid.
What is the SMILES notation for 3-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(4-methoxyphenyl)methyl]benzoic acid?
The canonical SMILES for 3-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(4-methoxyphenyl)methyl]benzoic acid is COc1ccc(Cc2cc(NC(=O)OCC3c4ccccc4-c4ccccc43)cc(C(=O)O)c2)cc1.
What is the InChIKey of 3-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(4-methoxyphenyl)methyl]benzoic acid?
The InChIKey is DOCICZIWJNUAGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25NO5/c1-35-23-12-10-19(11-13-23)14-20-15-21(29(32)33)17-22(16-20)31-30(34)36-18-28-26-8-4-2-6-24(26)25-7-3-5-9-27(25)28/h2-13,15-17,28H,14,18H2,1H3,(H,31,34)(H,32,33).
What are the key properties of 3-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(4-methoxyphenyl)methyl]benzoic acid?
3-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(4-methoxyphenyl)methyl]benzoic acid has a molecular weight of 479.53 g/mol, XLogP of 6.35, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(4-methoxyphenyl)methyl]benzoic acid is sourced from PubChem (CID 11655926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).