2-[4-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-enyl]-2-fluorophenyl]acetic acid

C27H24FNO4 — CID 170492767

IUPAC2-[4-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-enyl]-2-fluorophenyl]acetic acid
SMILESO=C(O)Cc1ccc(C=CCCNC(=O)OCC2c3ccccc3-c3ccccc32)cc1F
InChIInChI=1S/C27H24FNO4/c28-25-15-18(12-13-19(25)16-26(30)31)7-5-6-14-29-27(32)33-17-24-22-10-3-1-8-20(22)21-9-2-4-11-23(21)24/h1-5,7-13,15,24H,6,14,16-17H2,(H,29,32)(H,30,31)
InChIKeyIDGRBQBRNCMXID-UHFFFAOYSA-N
MW445.49 g/mol
LogP5.39
Rot. Bonds8

About 2-[4-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-enyl]-2-fluorophenyl]acetic acid

2-[4-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-enyl]-2-fluorophenyl]acetic acid (PubChem CID 170492767) has the molecular formula C27H24FNO4 and a molecular weight of 445.49 g/mol. Its IUPAC name is 2-[4-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-enyl]-2-fluorophenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-enyl]-2-fluorophenyl]acetic acid
PubChem CID170492767
Molecular FormulaC27H24FNO4
Molecular Weight445.49 g/mol
Exact Mass445.17
IUPAC Name2-[4-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-enyl]-2-fluorophenyl]acetic acid
SMILESO=C(O)Cc1ccc(C=CCCNC(=O)OCC2c3ccccc3-c3ccccc32)cc1F
InChIInChI=1S/C27H24FNO4/c28-25-15-18(12-13-19(25)16-26(30)31)7-5-6-14-29-27(32)33-17-24-22-10-3-1-8-20(22)21-9-2-4-11-23(21)24/h1-5,7-13,15,24H,6,14,16-17H2,(H,29,32)(H,30,31)
InChIKeyIDGRBQBRNCMXID-UHFFFAOYSA-N
XLogP5.39
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.49
LogP ≤ 55.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

9H-fluoren-9-ylmethyl N-[4-(3-chloro-4-fluorophenyl)but-3-enyl]carbamate
CID 170491804
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
9H-fluoren-9-ylmethyl N-[4-(2-fluoro-4-pyridinyl)but-3-enyl]carbamate
CID 170491709
9H-fluoren-9-ylmethyl N-[4-(4-bromophenyl)but-3-enyl]carbamate
CID 170493276
9H-fluoren-9-ylmethyl N-[3-[4-(chloromethyl)-3-fluorophenyl]prop-2-enyl]carbamate
CID 169469379
9H-fluoren-9-ylmethyl N-[4-(2,5-difluorophenyl)but-3-enyl]carbamate
CID 170491796
9H-fluoren-9-ylmethyl N-[4-(2H-benzotriazol-5-yl)but-3-enyl]carbamate
CID 170492410
9H-fluoren-9-ylmethyl N-[4-[2-(cyanomethyl)-5-fluorophenyl]but-3-enyl]carbamate
CID 170492640
9H-fluoren-9-ylmethyl N-[4-(5-chloro-2-fluorophenyl)but-3-enyl]carbamate
CID 170491794
9H-fluoren-9-ylmethyl N-[4-(4-amino-3,5-dichlorophenyl)but-3-enyl]carbamate
CID 170492308
3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-enyl]-4-fluorobenzoic acid
CID 170492492

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-enyl]-2-fluorophenyl]acetic acid?
The IUPAC name of 2-[4-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-enyl]-2-fluorophenyl]acetic acid (CID 170492767) is 2-[4-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-enyl]-2-fluorophenyl]acetic acid.
What is the SMILES notation for 2-[4-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-enyl]-2-fluorophenyl]acetic acid?
The canonical SMILES for 2-[4-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-enyl]-2-fluorophenyl]acetic acid is O=C(O)Cc1ccc(C=CCCNC(=O)OCC2c3ccccc3-c3ccccc32)cc1F.
What is the InChIKey of 2-[4-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-enyl]-2-fluorophenyl]acetic acid?
The InChIKey is IDGRBQBRNCMXID-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24FNO4/c28-25-15-18(12-13-19(25)16-26(30)31)7-5-6-14-29-27(32)33-17-24-22-10-3-1-8-20(22)21-9-2-4-11-23(21)24/h1-5,7-13,15,24H,6,14,16-17H2,(H,29,32)(H,30,31).
What are the key properties of 2-[4-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-enyl]-2-fluorophenyl]acetic acid?
2-[4-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-enyl]-2-fluorophenyl]acetic acid has a molecular weight of 445.49 g/mol, XLogP of 5.39, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-enyl]-2-fluorophenyl]acetic acid is sourced from PubChem (CID 170492767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).