1-[3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-enyl]phenyl]cyclopropane-1-carboxylic acid

C29H27NO4 — CID 170493030

IUPAC1-[3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-enyl]phenyl]cyclopropane-1-carboxylic acid
SMILESO=C(NCCC=Cc1cccc(C2(C(=O)O)CC2)c1)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C29H27NO4/c31-27(32)29(15-16-29)21-10-7-9-20(18-21)8-5-6-17-30-28(33)34-19-26-24-13-3-1-11-22(24)23-12-2-4-14-25(23)26/h1-5,7-14,18,26H,6,15-17,19H2,(H,30,33)(H,31,32)
InChIKeyWBPLJUHPGQZUNE-UHFFFAOYSA-N
MW453.54 g/mol
LogP5.74
Rot. Bonds8

About 1-[3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-enyl]phenyl]cyclopropane-1-carboxylic acid

1-[3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-enyl]phenyl]cyclopropane-1-carboxylic acid (PubChem CID 170493030) has the molecular formula C29H27NO4 and a molecular weight of 453.54 g/mol. Its IUPAC name is 1-[3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-enyl]phenyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-enyl]phenyl]cyclopropane-1-carboxylic acid
PubChem CID170493030
Molecular FormulaC29H27NO4
Molecular Weight453.54 g/mol
Exact Mass453.19
IUPAC Name1-[3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-enyl]phenyl]cyclopropane-1-carboxylic acid
SMILESO=C(NCCC=Cc1cccc(C2(C(=O)O)CC2)c1)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C29H27NO4/c31-27(32)29(15-16-29)21-10-7-9-20(18-21)8-5-6-17-30-28(33)34-19-26-24-13-3-1-11-22(24)23-12-2-4-14-25(23)26/h1-5,7-14,18,26H,6,15-17,19H2,(H,30,33)(H,31,32)
InChIKeyWBPLJUHPGQZUNE-UHFFFAOYSA-N
XLogP5.74
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.54
LogP ≤ 55.74
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-cyanophenyl)but-3-enyl]carbamate
CID 170491949
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-(3-carbamothioylphenyl)but-3-enyl]carbamate
CID 170492239
9H-fluoren-9-ylmethyl N-[4-(3-nitrophenyl)but-3-enyl]carbamate
CID 170492324
9H-fluoren-9-ylmethyl N-[4-[3-(dimethylcarbamoyl)phenyl]but-3-enyl]carbamate
CID 170492924
9H-fluoren-9-ylmethyl N-[4-(3-ethylsulfanylphenyl)but-3-enyl]carbamate
CID 170492054
2-[4-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-enyl]-2-fluorophenyl]acetic acid
CID 170492767
1-[3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]phenyl]cyclopropane-1-carboxylic acid
CID 170461531
9H-fluoren-9-ylmethyl N-[4-(4-amino-3,5-dichlorophenyl)but-3-enyl]carbamate
CID 170492308
9H-fluoren-9-ylmethyl N-[4-(4-bromophenyl)but-3-enyl]carbamate
CID 170493276
9H-fluoren-9-ylmethyl N-[4-(4-fluorophenyl)but-3-enyl]carbamate
CID 170491648
9H-fluoren-9-ylmethyl N-[4-(3-chloro-4-fluorophenyl)but-3-enyl]carbamate
CID 170491804

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-enyl]phenyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-enyl]phenyl]cyclopropane-1-carboxylic acid (CID 170493030) is 1-[3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-enyl]phenyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-enyl]phenyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-enyl]phenyl]cyclopropane-1-carboxylic acid is O=C(NCCC=Cc1cccc(C2(C(=O)O)CC2)c1)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 1-[3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-enyl]phenyl]cyclopropane-1-carboxylic acid?
The InChIKey is WBPLJUHPGQZUNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27NO4/c31-27(32)29(15-16-29)21-10-7-9-20(18-21)8-5-6-17-30-28(33)34-19-26-24-13-3-1-11-22(24)23-12-2-4-14-25(23)26/h1-5,7-14,18,26H,6,15-17,19H2,(H,30,33)(H,31,32).
What are the key properties of 1-[3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-enyl]phenyl]cyclopropane-1-carboxylic acid?
1-[3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-enyl]phenyl]cyclopropane-1-carboxylic acid has a molecular weight of 453.54 g/mol, XLogP of 5.74, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-enyl]phenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 170493030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).