5-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]naphthalene-1-carboxylic acid

C30H23NO4 — CID 170461696

IUPAC5-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]naphthalene-1-carboxylic acid
SMILESO=C(NCCC#Cc1cccc2c(C(=O)O)cccc12)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C30H23NO4/c32-29(33)27-17-8-15-21-20(10-7-16-22(21)27)9-5-6-18-31-30(34)35-19-28-25-13-3-1-11-23(25)24-12-2-4-14-26(24)28/h1-4,7-8,10-17,28H,6,18-19H2,(H,31,34)(H,32,33)
InChIKeyXDDFFSMZQSFHBL-UHFFFAOYSA-N
MW461.52 g/mol
LogP5.82
Rot. Bonds5

About 5-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]naphthalene-1-carboxylic acid

5-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]naphthalene-1-carboxylic acid (PubChem CID 170461696) has the molecular formula C30H23NO4 and a molecular weight of 461.52 g/mol. Its IUPAC name is 5-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]naphthalene-1-carboxylic acid.

Molecular Properties

Compound Name5-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]naphthalene-1-carboxylic acid
PubChem CID170461696
Molecular FormulaC30H23NO4
Molecular Weight461.52 g/mol
Exact Mass461.16
IUPAC Name5-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]naphthalene-1-carboxylic acid
SMILESO=C(NCCC#Cc1cccc2c(C(=O)O)cccc12)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C30H23NO4/c32-29(33)27-17-8-15-21-20(10-7-16-22(21)27)9-5-6-18-31-30(34)35-19-28-25-13-3-1-11-23(25)24-12-2-4-14-26(24)28/h1-4,7-8,10-17,28H,6,18-19H2,(H,31,34)(H,32,33)
InChIKeyXDDFFSMZQSFHBL-UHFFFAOYSA-N
XLogP5.82
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.52
LogP ≤ 55.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

9H-fluoren-9-ylmethyl N-[4-(2-aminophenyl)but-3-ynyl]carbamate
CID 170460214
9H-fluoren-9-ylmethyl N-[4-(3-amino-2-hydroxyphenyl)but-3-ynyl]carbamate
CID 170460521
2-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]-4-methoxybenzoic acid
CID 170461339
9H-fluoren-9-ylmethyl N-[4-[2-(aminomethyl)phenyl]but-3-ynyl]carbamate
CID 170460453
2-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]-5-(trifluoromethyl)benzoic acid
CID 170461671
(E)-3-[2-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]phenyl]prop-2-enoic acid
CID 170461292
2-chloro-4-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]benzoic acid
CID 170460996
4-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]-3-hydroxybenzoic acid
CID 170461087
9H-fluoren-9-ylmethyl N-[4-(2,5-difluorophenyl)but-3-ynyl]carbamate
CID 170460297
9H-fluoren-9-ylmethyl N-[4-(2-methylsulfonylphenyl)but-3-ynyl]carbamate
CID 170461003
9H-fluoren-9-ylmethyl N-[4-(1H-indazol-7-yl)but-3-ynyl]carbamate
CID 170460885
2-[3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]-4-hydroxyphenyl]acetic acid
CID 170461329

Frequently Asked Questions

What is the IUPAC name of 5-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]naphthalene-1-carboxylic acid?
The IUPAC name of 5-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]naphthalene-1-carboxylic acid (CID 170461696) is 5-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]naphthalene-1-carboxylic acid.
What is the SMILES notation for 5-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]naphthalene-1-carboxylic acid?
The canonical SMILES for 5-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]naphthalene-1-carboxylic acid is O=C(NCCC#Cc1cccc2c(C(=O)O)cccc12)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 5-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]naphthalene-1-carboxylic acid?
The InChIKey is XDDFFSMZQSFHBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23NO4/c32-29(33)27-17-8-15-21-20(10-7-16-22(21)27)9-5-6-18-31-30(34)35-19-28-25-13-3-1-11-23(25)24-12-2-4-14-26(24)28/h1-4,7-8,10-17,28H,6,18-19H2,(H,31,34)(H,32,33).
What are the key properties of 5-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]naphthalene-1-carboxylic acid?
5-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]naphthalene-1-carboxylic acid has a molecular weight of 461.52 g/mol, XLogP of 5.82, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]naphthalene-1-carboxylic acid is sourced from PubChem (CID 170461696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).