3-chloro-2-[4-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxybutyl]benzoic acid

C26H24ClNO6 — CID 171886895

IUPAC3-chloro-2-[4-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxybutyl]benzoic acid
SMILESO=C(NCCC(O)C(O)c1c(Cl)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C26H24ClNO6/c27-21-11-5-10-19(25(31)32)23(21)24(30)22(29)12-13-28-26(33)34-14-20-17-8-3-1-6-15(17)16-7-2-4-9-18(16)20/h1-11,20,22,24,29-30H,12-14H2,(H,28,33)(H,31,32)
InChIKeyRYUKXYPMHDQKRF-UHFFFAOYSA-N
MW481.93 g/mol
LogP4.36
Rot. Bonds8

About 3-chloro-2-[4-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxybutyl]benzoic acid

3-chloro-2-[4-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxybutyl]benzoic acid (PubChem CID 171886895) has the molecular formula C26H24ClNO6 and a molecular weight of 481.93 g/mol. Its IUPAC name is 3-chloro-2-[4-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxybutyl]benzoic acid.

Molecular Properties

Compound Name3-chloro-2-[4-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxybutyl]benzoic acid
PubChem CID171886895
Molecular FormulaC26H24ClNO6
Molecular Weight481.93 g/mol
Exact Mass481.13
IUPAC Name3-chloro-2-[4-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxybutyl]benzoic acid
SMILESO=C(NCCC(O)C(O)c1c(Cl)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C26H24ClNO6/c27-21-11-5-10-19(25(31)32)23(21)24(30)22(29)12-13-28-26(33)34-14-20-17-8-3-1-6-15(17)16-7-2-4-9-18(16)20/h1-11,20,22,24,29-30H,12-14H2,(H,28,33)(H,31,32)
InChIKeyRYUKXYPMHDQKRF-UHFFFAOYSA-N
XLogP4.36
TPSA116.09 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.93
LogP ≤ 54.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

9H-fluoren-9-ylmethyl N-[4-(2-chloro-6-fluorophenyl)-3,4-dihydroxybutyl]carbamate
CID 171886199
9H-fluoren-9-ylmethyl N-[4-(2-chloro-6-formylphenyl)-3,4-dihydroxybutyl]carbamate
CID 171886536
3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxybutyl]-2-fluorobenzoic acid
CID 171886901
9H-fluoren-9-ylmethyl N-[3-(2,6-dichlorophenyl)-2,3-dihydroxypropyl]carbamate
CID 170833738
9H-fluoren-9-ylmethyl N-[4-[2,6-bis(trifluoromethyl)phenyl]-3,4-dihydroxybutyl]carbamate
CID 171887630
9H-fluoren-9-ylmethyl N-[3,4-dihydroxy-4-(3,4,5-trichlorophenyl)butyl]carbamate
CID 171886456
2-[4-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxybutyl]terephthalic acid
CID 171887483
9H-fluoren-9-ylmethyl N-[3-(2-amino-6-chlorophenyl)-2,3-dihydroxypropyl]carbamate
CID 170833889
5-[4-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxybutyl]benzene-1,3-dicarboxylic acid
CID 171887482
9H-fluoren-9-ylmethyl N-[3,4-dihydroxy-4-(4-propan-2-ylphenyl)butyl]carbamate
CID 171886469
9H-fluoren-9-ylmethyl N-[4-(2-amino-4-chlorophenyl)-3,4-dihydroxybutyl]carbamate
CID 171886334
3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxybutyl]-1H-indole-2-carboxylic acid
CID 171887462

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-[4-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxybutyl]benzoic acid?
The IUPAC name of 3-chloro-2-[4-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxybutyl]benzoic acid (CID 171886895) is 3-chloro-2-[4-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxybutyl]benzoic acid.
What is the SMILES notation for 3-chloro-2-[4-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxybutyl]benzoic acid?
The canonical SMILES for 3-chloro-2-[4-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxybutyl]benzoic acid is O=C(NCCC(O)C(O)c1c(Cl)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 3-chloro-2-[4-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxybutyl]benzoic acid?
The InChIKey is RYUKXYPMHDQKRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClNO6/c27-21-11-5-10-19(25(31)32)23(21)24(30)22(29)12-13-28-26(33)34-14-20-17-8-3-1-6-15(17)16-7-2-4-9-18(16)20/h1-11,20,22,24,29-30H,12-14H2,(H,28,33)(H,31,32).
What are the key properties of 3-chloro-2-[4-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxybutyl]benzoic acid?
3-chloro-2-[4-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxybutyl]benzoic acid has a molecular weight of 481.93 g/mol, XLogP of 4.36, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-[4-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxybutyl]benzoic acid is sourced from PubChem (CID 171886895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).