4-amino-3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-enyl]benzoic acid

C26H24N2O4 — CID 170492684

IUPAC4-amino-3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-enyl]benzoic acid
SMILESNc1ccc(C(=O)O)cc1C=CCCNC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C26H24N2O4/c27-24-13-12-18(25(29)30)15-17(24)7-5-6-14-28-26(31)32-16-23-21-10-3-1-8-19(21)20-9-2-4-11-22(20)23/h1-5,7-13,15,23H,6,14,16,27H2,(H,28,31)(H,29,30)
InChIKeyAMZHIBTVHCERDV-UHFFFAOYSA-N
MW428.49 g/mol
LogP4.91
Rot. Bonds7

About 4-amino-3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-enyl]benzoic acid

4-amino-3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-enyl]benzoic acid (PubChem CID 170492684) has the molecular formula C26H24N2O4 and a molecular weight of 428.49 g/mol. Its IUPAC name is 4-amino-3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-enyl]benzoic acid.

Molecular Properties

Compound Name4-amino-3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-enyl]benzoic acid
PubChem CID170492684
Molecular FormulaC26H24N2O4
Molecular Weight428.49 g/mol
Exact Mass428.17
IUPAC Name4-amino-3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-enyl]benzoic acid
SMILESNc1ccc(C(=O)O)cc1C=CCCNC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C26H24N2O4/c27-24-13-12-18(25(29)30)15-17(24)7-5-6-14-28-26(31)32-16-23-21-10-3-1-8-19(21)20-9-2-4-11-22(20)23/h1-5,7-13,15,23H,6,14,16,27H2,(H,28,31)(H,29,30)
InChIKeyAMZHIBTVHCERDV-UHFFFAOYSA-N
XLogP4.91
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.49
LogP ≤ 54.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-enyl]-4-fluorobenzoic acid
CID 170492492
3-bromo-4-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-enyl]benzoic acid
CID 170493360
9H-fluoren-9-ylmethyl N-[4-(2-amino-5-propan-2-ylphenyl)but-3-enyl]carbamate
CID 170492642
2-amino-5-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-enyl]-4-fluorobenzoic acid
CID 170492890
9H-fluoren-9-ylmethyl N-[4-(2,3-diaminophenyl)but-3-enyl]carbamate
CID 170491888
9H-fluoren-9-ylmethyl N-[4-(2-phenylphenyl)but-3-enyl]carbamate
CID 170493027
9H-fluoren-9-ylmethyl N-[4-(2-amino-4-nitrophenyl)but-3-enyl]carbamate
CID 170492608
4-chloro-3-[3-(9H-fluoren-9-ylmethoxycarbonylamino)prop-1-enyl]benzoic acid
CID 169469792
2-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-enyl]-5-fluorobenzoic acid
CID 170492507
methyl 4-amino-3-[3-(9H-fluoren-9-ylmethoxycarbonylamino)prop-1-enyl]benzoate
CID 169470205
9H-fluoren-9-ylmethyl N-[4-(2,5-difluorophenyl)but-3-enyl]carbamate
CID 170491796
3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-enyl]-5-(trifluoromethyl)benzoic acid
CID 170493168

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-enyl]benzoic acid?
The IUPAC name of 4-amino-3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-enyl]benzoic acid (CID 170492684) is 4-amino-3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-enyl]benzoic acid.
What is the SMILES notation for 4-amino-3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-enyl]benzoic acid?
The canonical SMILES for 4-amino-3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-enyl]benzoic acid is Nc1ccc(C(=O)O)cc1C=CCCNC(=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 4-amino-3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-enyl]benzoic acid?
The InChIKey is AMZHIBTVHCERDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N2O4/c27-24-13-12-18(25(29)30)15-17(24)7-5-6-14-28-26(31)32-16-23-21-10-3-1-8-19(21)20-9-2-4-11-22(20)23/h1-5,7-13,15,23H,6,14,16,27H2,(H,28,31)(H,29,30).
What are the key properties of 4-amino-3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-enyl]benzoic acid?
4-amino-3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-enyl]benzoic acid has a molecular weight of 428.49 g/mol, XLogP of 4.91, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-enyl]benzoic acid is sourced from PubChem (CID 170492684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).