5-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]naphthalene-2-carboxylic acid

C27H21NO4 — CID 138005991

IUPAC5-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]naphthalene-2-carboxylic acid
SMILESO=C(NCc1cccc2cc(C(=O)O)ccc12)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C27H21NO4/c29-26(30)18-12-13-20-17(14-18)6-5-7-19(20)15-28-27(31)32-16-25-23-10-3-1-8-21(23)22-9-2-4-11-24(22)25/h1-14,25H,15-16H2,(H,28,31)(H,29,30)
InChIKeyPWFBFQPVURVVCG-UHFFFAOYSA-N
MW423.47 g/mol
LogP5.58
Rot. Bonds5

About 5-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]naphthalene-2-carboxylic acid

5-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]naphthalene-2-carboxylic acid (PubChem CID 138005991) has the molecular formula C27H21NO4 and a molecular weight of 423.47 g/mol. Its IUPAC name is 5-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]naphthalene-2-carboxylic acid.

Molecular Properties

Compound Name5-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]naphthalene-2-carboxylic acid
PubChem CID138005991
Molecular FormulaC27H21NO4
Molecular Weight423.47 g/mol
Exact Mass423.15
IUPAC Name5-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]naphthalene-2-carboxylic acid
SMILESO=C(NCc1cccc2cc(C(=O)O)ccc12)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C27H21NO4/c29-26(30)18-12-13-20-17(14-18)6-5-7-19(20)15-28-27(31)32-16-25-23-10-3-1-8-21(23)22-9-2-4-11-24(22)25/h1-14,25H,15-16H2,(H,28,31)(H,29,30)
InChIKeyPWFBFQPVURVVCG-UHFFFAOYSA-N
XLogP5.58
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.47
LogP ≤ 55.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-3-nitrobenzoic acid
CID 22134371
3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]benzoic acid
CID 174634562
2-[2-[[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]methyl]phenyl]acetic acid
CID 102122046
3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-hydroxybenzoic acid
CID 22569049
4-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-2-methyl-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoic acid
CID 118340093
4-chloro-3-[3-(9H-fluoren-9-ylmethoxycarbonylamino)prop-1-enyl]benzoic acid
CID 169469792
4-[3-(9H-fluoren-9-ylmethoxycarbonylamino)prop-1-enyl]-3-hydroxybenzoic acid
CID 169469890
methyl 4-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]benzoate
CID 24720878
9H-fluoren-9-ylmethyl N-[[(2R)-piperidin-2-yl]methyl]carbamate
CID 25418234
4-[[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-oxopropyl]amino]benzoic acid
CID 66966516
9H-fluoren-9-ylmethyl N-(2,3-dihydroxy-3-naphthalen-1-ylpropyl)carbamate
CID 170834360
4-amino-3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-enyl]benzoic acid
CID 170492684

Frequently Asked Questions

What is the IUPAC name of 5-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]naphthalene-2-carboxylic acid?
The IUPAC name of 5-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]naphthalene-2-carboxylic acid (CID 138005991) is 5-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]naphthalene-2-carboxylic acid.
What is the SMILES notation for 5-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]naphthalene-2-carboxylic acid?
The canonical SMILES for 5-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]naphthalene-2-carboxylic acid is O=C(NCc1cccc2cc(C(=O)O)ccc12)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 5-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]naphthalene-2-carboxylic acid?
The InChIKey is PWFBFQPVURVVCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21NO4/c29-26(30)18-12-13-20-17(14-18)6-5-7-19(20)15-28-27(31)32-16-25-23-10-3-1-8-21(23)22-9-2-4-11-24(22)25/h1-14,25H,15-16H2,(H,28,31)(H,29,30).
What are the key properties of 5-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]naphthalene-2-carboxylic acid?
5-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]naphthalene-2-carboxylic acid has a molecular weight of 423.47 g/mol, XLogP of 5.58, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]naphthalene-2-carboxylic acid is sourced from PubChem (CID 138005991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).