4-[3-(9H-fluoren-9-ylmethoxycarbonylamino)prop-1-enyl]-3,5-difluorobenzoic acid

C25H19F2NO4 — CID 169470107

IUPAC4-[3-(9H-fluoren-9-ylmethoxycarbonylamino)prop-1-enyl]-3,5-difluorobenzoic acid
SMILESO=C(NCC=Cc1c(F)cc(C(=O)O)cc1F)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C25H19F2NO4/c26-22-12-15(24(29)30)13-23(27)20(22)10-5-11-28-25(31)32-14-21-18-8-3-1-6-16(18)17-7-2-4-9-19(17)21/h1-10,12-13,21H,11,14H2,(H,28,31)(H,29,30)
InChIKeyBSRODBYNTZWDLV-UHFFFAOYSA-N
MW435.43 g/mol
LogP5.21
Rot. Bonds6

About 4-[3-(9H-fluoren-9-ylmethoxycarbonylamino)prop-1-enyl]-3,5-difluorobenzoic acid

4-[3-(9H-fluoren-9-ylmethoxycarbonylamino)prop-1-enyl]-3,5-difluorobenzoic acid (PubChem CID 169470107) has the molecular formula C25H19F2NO4 and a molecular weight of 435.43 g/mol. Its IUPAC name is 4-[3-(9H-fluoren-9-ylmethoxycarbonylamino)prop-1-enyl]-3,5-difluorobenzoic acid.

Molecular Properties

Compound Name4-[3-(9H-fluoren-9-ylmethoxycarbonylamino)prop-1-enyl]-3,5-difluorobenzoic acid
PubChem CID169470107
Molecular FormulaC25H19F2NO4
Molecular Weight435.43 g/mol
Exact Mass435.13
IUPAC Name4-[3-(9H-fluoren-9-ylmethoxycarbonylamino)prop-1-enyl]-3,5-difluorobenzoic acid
SMILESO=C(NCC=Cc1c(F)cc(C(=O)O)cc1F)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C25H19F2NO4/c26-22-12-15(24(29)30)13-23(27)20(22)10-5-11-28-25(31)32-14-21-18-8-3-1-6-16(18)17-7-2-4-9-19(17)21/h1-10,12-13,21H,11,14H2,(H,28,31)(H,29,30)
InChIKeyBSRODBYNTZWDLV-UHFFFAOYSA-N
XLogP5.21
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.43
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-chloro-3-[3-(9H-fluoren-9-ylmethoxycarbonylamino)prop-1-enyl]benzoic acid
CID 169469792
9H-fluoren-9-ylmethyl N-[3-(2-chloro-6-fluorophenyl)prop-2-enyl]carbamate
CID 169469095
9H-fluoren-9-ylmethyl N-[3-(4-amino-3,5-difluorophenyl)prop-2-enyl]carbamate
CID 169469613
9H-fluoren-9-ylmethyl N-[3-(2-cyano-4,5-difluorophenyl)prop-2-enyl]carbamate
CID 169469951
9H-fluoren-9-ylmethyl N-[3-(2,6-dihydroxyphenyl)prop-2-enyl]carbamate
CID 169469119
4-[3-(9H-fluoren-9-ylmethoxycarbonylamino)prop-1-enyl]-3-hydroxybenzoic acid
CID 169469890
9H-fluoren-9-ylmethyl N-[3-(3-fluoro-4-hydroxyphenyl)prop-2-enyl]carbamate
CID 169469128
9H-fluoren-9-ylmethyl N-[3-(4-amino-2,5-difluorophenyl)prop-2-enyl]carbamate
CID 169469609
9H-fluoren-9-ylmethyl N-[3-[4-(chloromethyl)-3-fluorophenyl]prop-2-enyl]carbamate
CID 169469379
9H-fluoren-9-ylmethyl N-[3-(4-cyano-3-fluorophenyl)prop-2-enyl]carbamate
CID 169469560
9H-fluoren-9-ylmethyl N-[3-(2-chloro-5-fluoro-4-methylphenyl)prop-2-enyl]carbamate
CID 169469374
2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)prop-1-enyl]-5-fluorobenzoic acid
CID 169469811

Frequently Asked Questions

What is the IUPAC name of 4-[3-(9H-fluoren-9-ylmethoxycarbonylamino)prop-1-enyl]-3,5-difluorobenzoic acid?
The IUPAC name of 4-[3-(9H-fluoren-9-ylmethoxycarbonylamino)prop-1-enyl]-3,5-difluorobenzoic acid (CID 169470107) is 4-[3-(9H-fluoren-9-ylmethoxycarbonylamino)prop-1-enyl]-3,5-difluorobenzoic acid.
What is the SMILES notation for 4-[3-(9H-fluoren-9-ylmethoxycarbonylamino)prop-1-enyl]-3,5-difluorobenzoic acid?
The canonical SMILES for 4-[3-(9H-fluoren-9-ylmethoxycarbonylamino)prop-1-enyl]-3,5-difluorobenzoic acid is O=C(NCC=Cc1c(F)cc(C(=O)O)cc1F)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 4-[3-(9H-fluoren-9-ylmethoxycarbonylamino)prop-1-enyl]-3,5-difluorobenzoic acid?
The InChIKey is BSRODBYNTZWDLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F2NO4/c26-22-12-15(24(29)30)13-23(27)20(22)10-5-11-28-25(31)32-14-21-18-8-3-1-6-16(18)17-7-2-4-9-19(17)21/h1-10,12-13,21H,11,14H2,(H,28,31)(H,29,30).
What are the key properties of 4-[3-(9H-fluoren-9-ylmethoxycarbonylamino)prop-1-enyl]-3,5-difluorobenzoic acid?
4-[3-(9H-fluoren-9-ylmethoxycarbonylamino)prop-1-enyl]-3,5-difluorobenzoic acid has a molecular weight of 435.43 g/mol, XLogP of 5.21, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(9H-fluoren-9-ylmethoxycarbonylamino)prop-1-enyl]-3,5-difluorobenzoic acid is sourced from PubChem (CID 169470107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).