5-[3-(9H-fluoren-9-ylmethoxycarbonylamino)prop-1-enyl]-2,4-dihydroxybenzoic acid

C25H21NO6 — CID 169470064

IUPAC5-[3-(9H-fluoren-9-ylmethoxycarbonylamino)prop-1-enyl]-2,4-dihydroxybenzoic acid
SMILESO=C(NCC=Cc1cc(C(=O)O)c(O)cc1O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C25H21NO6/c27-22-13-23(28)20(24(29)30)12-15(22)6-5-11-26-25(31)32-14-21-18-9-3-1-7-16(18)17-8-2-4-10-19(17)21/h1-10,12-13,21,27-28H,11,14H2,(H,26,31)(H,29,30)
InChIKeyRTUBOXVYIRBCRP-UHFFFAOYSA-N
MW431.44 g/mol
LogP4.35
Rot. Bonds6

About 5-[3-(9H-fluoren-9-ylmethoxycarbonylamino)prop-1-enyl]-2,4-dihydroxybenzoic acid

5-[3-(9H-fluoren-9-ylmethoxycarbonylamino)prop-1-enyl]-2,4-dihydroxybenzoic acid (PubChem CID 169470064) has the molecular formula C25H21NO6 and a molecular weight of 431.44 g/mol. Its IUPAC name is 5-[3-(9H-fluoren-9-ylmethoxycarbonylamino)prop-1-enyl]-2,4-dihydroxybenzoic acid.

Molecular Properties

Compound Name5-[3-(9H-fluoren-9-ylmethoxycarbonylamino)prop-1-enyl]-2,4-dihydroxybenzoic acid
PubChem CID169470064
Molecular FormulaC25H21NO6
Molecular Weight431.44 g/mol
Exact Mass431.14
IUPAC Name5-[3-(9H-fluoren-9-ylmethoxycarbonylamino)prop-1-enyl]-2,4-dihydroxybenzoic acid
SMILESO=C(NCC=Cc1cc(C(=O)O)c(O)cc1O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C25H21NO6/c27-22-13-23(28)20(24(29)30)12-15(22)6-5-11-26-25(31)32-14-21-18-9-3-1-7-16(18)17-8-2-4-10-19(17)21/h1-10,12-13,21,27-28H,11,14H2,(H,26,31)(H,29,30)
InChIKeyRTUBOXVYIRBCRP-UHFFFAOYSA-N
XLogP4.35
TPSA116.09 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.44
LogP ≤ 54.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

4-[3-(9H-fluoren-9-ylmethoxycarbonylamino)prop-1-enyl]-3-hydroxybenzoic acid
CID 169469890
9H-fluoren-9-ylmethyl N-[3-(5-bromo-2-hydroxyphenyl)prop-2-enyl]carbamate
CID 169470620
2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)prop-1-enyl]-5-fluorobenzoic acid
CID 169469811
2-chloro-5-[3-(9H-fluoren-9-ylmethoxycarbonylamino)prop-1-enyl]pyridine-4-carboxylic acid
CID 169469960
9H-fluoren-9-ylmethyl N-[3-(2-sulfanylphenyl)prop-2-enyl]carbamate
CID 169468944
9H-fluoren-9-ylmethyl N-[3-(2,6-dihydroxyphenyl)prop-2-enyl]carbamate
CID 169469119
9H-fluoren-9-ylmethyl N-[3-(2-aminophenyl)prop-2-enyl]carbamate
CID 169469017
9H-fluoren-9-ylmethyl N-[3-(2-fluoro-3-hydroxyphenyl)prop-2-enyl]carbamate
CID 169469141
2-amino-5-[3-(9H-fluoren-9-ylmethoxycarbonylamino)prop-1-enyl]pyridine-3-carboxylic acid
CID 169469902
4-chloro-3-[3-(9H-fluoren-9-ylmethoxycarbonylamino)prop-1-enyl]benzoic acid
CID 169469792
9H-fluoren-9-ylmethyl N-[3-(2-formyl-4-hydroxyphenyl)prop-2-enyl]carbamate
CID 169469390
9H-fluoren-9-ylmethyl N-[3-(4-hydroxy-2-methylphenyl)prop-2-enyl]carbamate
CID 169469151

Frequently Asked Questions

What is the IUPAC name of 5-[3-(9H-fluoren-9-ylmethoxycarbonylamino)prop-1-enyl]-2,4-dihydroxybenzoic acid?
The IUPAC name of 5-[3-(9H-fluoren-9-ylmethoxycarbonylamino)prop-1-enyl]-2,4-dihydroxybenzoic acid (CID 169470064) is 5-[3-(9H-fluoren-9-ylmethoxycarbonylamino)prop-1-enyl]-2,4-dihydroxybenzoic acid.
What is the SMILES notation for 5-[3-(9H-fluoren-9-ylmethoxycarbonylamino)prop-1-enyl]-2,4-dihydroxybenzoic acid?
The canonical SMILES for 5-[3-(9H-fluoren-9-ylmethoxycarbonylamino)prop-1-enyl]-2,4-dihydroxybenzoic acid is O=C(NCC=Cc1cc(C(=O)O)c(O)cc1O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 5-[3-(9H-fluoren-9-ylmethoxycarbonylamino)prop-1-enyl]-2,4-dihydroxybenzoic acid?
The InChIKey is RTUBOXVYIRBCRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21NO6/c27-22-13-23(28)20(24(29)30)12-15(22)6-5-11-26-25(31)32-14-21-18-9-3-1-7-16(18)17-8-2-4-10-19(17)21/h1-10,12-13,21,27-28H,11,14H2,(H,26,31)(H,29,30).
What are the key properties of 5-[3-(9H-fluoren-9-ylmethoxycarbonylamino)prop-1-enyl]-2,4-dihydroxybenzoic acid?
5-[3-(9H-fluoren-9-ylmethoxycarbonylamino)prop-1-enyl]-2,4-dihydroxybenzoic acid has a molecular weight of 431.44 g/mol, XLogP of 4.35, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(9H-fluoren-9-ylmethoxycarbonylamino)prop-1-enyl]-2,4-dihydroxybenzoic acid is sourced from PubChem (CID 169470064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).