6-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-enyl]-4-oxo-1H-quinoline-3-carboxylic acid

C29H24N2O5 — CID 170493246

IUPAC6-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-enyl]-4-oxo-1H-quinoline-3-carboxylic acid
SMILESO=C(NCCC=Cc1ccc2[nH]cc(C(=O)O)c(=O)c2c1)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C29H24N2O5/c32-27-23-15-18(12-13-26(23)31-16-24(27)28(33)34)7-5-6-14-30-29(35)36-17-25-21-10-3-1-8-19(21)20-9-2-4-11-22(20)25/h1-5,7-13,15-16,25H,6,14,17H2,(H,30,35)(H,31,32)(H,33,34)
InChIKeyBGGFDMYKQOKOAB-UHFFFAOYSA-N
MW480.52 g/mol
LogP5.17
Rot. Bonds7

About 6-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-enyl]-4-oxo-1H-quinoline-3-carboxylic acid

6-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-enyl]-4-oxo-1H-quinoline-3-carboxylic acid (PubChem CID 170493246) has the molecular formula C29H24N2O5 and a molecular weight of 480.52 g/mol. Its IUPAC name is 6-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-enyl]-4-oxo-1H-quinoline-3-carboxylic acid.

Molecular Properties

Compound Name6-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-enyl]-4-oxo-1H-quinoline-3-carboxylic acid
PubChem CID170493246
Molecular FormulaC29H24N2O5
Molecular Weight480.52 g/mol
Exact Mass480.17
IUPAC Name6-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-enyl]-4-oxo-1H-quinoline-3-carboxylic acid
SMILESO=C(NCCC=Cc1ccc2[nH]cc(C(=O)O)c(=O)c2c1)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C29H24N2O5/c32-27-23-15-18(12-13-26(23)31-16-24(27)28(33)34)7-5-6-14-30-29(35)36-17-25-21-10-3-1-8-19(21)20-9-2-4-11-22(20)25/h1-5,7-13,15-16,25H,6,14,17H2,(H,30,35)(H,31,32)(H,33,34)
InChIKeyBGGFDMYKQOKOAB-UHFFFAOYSA-N
XLogP5.17
TPSA108.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.52
LogP ≤ 55.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-(4-acetamidobut-1-enyl)-4-oxo-1H-quinoline-3-carboxylic acid
CID 170489669
5-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-enyl]-2-nitrobenzoic acid
CID 170493138
9H-fluoren-9-ylmethyl N-[4-(4-fluorophenyl)but-3-enyl]carbamate
CID 170491648
9H-fluoren-9-ylmethyl N-[4-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)but-3-enyl]carbamate
CID 170491745
2-[4-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-enyl]-2-fluorophenyl]acetic acid
CID 170492767
9H-fluoren-9-ylmethyl N-[4-(2-oxo-1H-pyrimidin-5-yl)but-3-enyl]carbamate
CID 170493281
9H-fluoren-9-ylmethyl N-[4-(2H-benzotriazol-5-yl)but-3-enyl]carbamate
CID 170492410
9H-fluoren-9-ylmethyl N-[4-(4-bromophenyl)but-3-enyl]carbamate
CID 170493276
9H-fluoren-9-ylmethyl N-[4-(3-chloro-4-fluorophenyl)but-3-enyl]carbamate
CID 170491804
9H-fluoren-9-ylmethyl N-[4-(4-ethynylphenyl)but-3-enyl]carbamate
CID 170491777
9H-fluoren-9-ylmethyl N-[4-[4-(2-aminoacetyl)phenyl]but-3-enyl]carbamate
CID 170492714
methyl 5-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-enyl]-2-hydroxybenzoate
CID 170492824

Frequently Asked Questions

What is the IUPAC name of 6-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-enyl]-4-oxo-1H-quinoline-3-carboxylic acid?
The IUPAC name of 6-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-enyl]-4-oxo-1H-quinoline-3-carboxylic acid (CID 170493246) is 6-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-enyl]-4-oxo-1H-quinoline-3-carboxylic acid.
What is the SMILES notation for 6-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-enyl]-4-oxo-1H-quinoline-3-carboxylic acid?
The canonical SMILES for 6-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-enyl]-4-oxo-1H-quinoline-3-carboxylic acid is O=C(NCCC=Cc1ccc2[nH]cc(C(=O)O)c(=O)c2c1)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 6-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-enyl]-4-oxo-1H-quinoline-3-carboxylic acid?
The InChIKey is BGGFDMYKQOKOAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24N2O5/c32-27-23-15-18(12-13-26(23)31-16-24(27)28(33)34)7-5-6-14-30-29(35)36-17-25-21-10-3-1-8-19(21)20-9-2-4-11-22(20)25/h1-5,7-13,15-16,25H,6,14,17H2,(H,30,35)(H,31,32)(H,33,34).
What are the key properties of 6-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-enyl]-4-oxo-1H-quinoline-3-carboxylic acid?
6-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-enyl]-4-oxo-1H-quinoline-3-carboxylic acid has a molecular weight of 480.52 g/mol, XLogP of 5.17, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-enyl]-4-oxo-1H-quinoline-3-carboxylic acid is sourced from PubChem (CID 170493246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).