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

C25H23NO8 — CID 170834708

IUPAC5-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxypropyl]-2,4-dihydroxybenzoic acid
SMILESO=C(NCC(O)C(O)c1cc(C(=O)O)c(O)cc1O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C25H23NO8/c27-20-10-21(28)18(24(31)32)9-17(20)23(30)22(29)11-26-25(33)34-12-19-15-7-3-1-5-13(15)14-6-2-4-8-16(14)19/h1-10,19,22-23,27-30H,11-12H2,(H,26,33)(H,31,32)
InChIKeyBKGJLWXTGRFQTP-UHFFFAOYSA-N
MW465.46 g/mol
LogP2.73
Rot. Bonds7

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

5-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxypropyl]-2,4-dihydroxybenzoic acid (PubChem CID 170834708) has the molecular formula C25H23NO8 and a molecular weight of 465.46 g/mol. Its IUPAC name is 5-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxypropyl]-2,4-dihydroxybenzoic acid.

Molecular Properties

Compound Name5-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxypropyl]-2,4-dihydroxybenzoic acid
PubChem CID170834708
Molecular FormulaC25H23NO8
Molecular Weight465.46 g/mol
Exact Mass465.14
IUPAC Name5-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxypropyl]-2,4-dihydroxybenzoic acid
SMILESO=C(NCC(O)C(O)c1cc(C(=O)O)c(O)cc1O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C25H23NO8/c27-20-10-21(28)18(24(31)32)9-17(20)23(30)22(29)11-26-25(33)34-12-19-15-7-3-1-5-13(15)14-6-2-4-8-16(14)19/h1-10,19,22-23,27-30H,11-12H2,(H,26,33)(H,31,32)
InChIKeyBKGJLWXTGRFQTP-UHFFFAOYSA-N
XLogP2.73
TPSA156.55 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.46
LogP ≤ 52.73
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Analyze 5-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxypropyl]-2,4-dihydroxybenzoic acid with MolForge

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Related Compounds

2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxypropyl]-4,5-dimethoxybenzoic acid
CID 170835112
5-[1,2-dihydroxy-3-(phenylmethoxycarbonylamino)propyl]-2,4-dihydroxybenzoic acid
CID 171856457
9H-fluoren-9-ylmethyl N-[2,3-dihydroxy-3-(2-hydroxy-4-phenylmethoxyphenyl)propyl]carbamate
CID 170835359
9H-fluoren-9-ylmethyl N-[3-(2-fluoro-3-hydroxyphenyl)-2,3-dihydroxypropyl]carbamate
CID 170833785
9H-fluoren-9-ylmethyl N-(2,3-dihydroxy-3-naphthalen-1-ylpropyl)carbamate
CID 170834360
9H-fluoren-9-ylmethyl N-[2,3-dihydroxy-3-(2-methylphenyl)propyl]carbamate
CID 170833599
9H-fluoren-9-ylmethyl N-[3-(2-fluoro-5-hydroxyphenyl)-2,3-dihydroxypropyl]carbamate
CID 170833767
5-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxypropyl]thiophene-3-carboxylic acid
CID 170833760
9H-fluoren-9-ylmethyl N-[3-(3,5-dibromo-2-hydroxyphenyl)-2,3-dihydroxypropyl]carbamate
CID 170835406
9H-fluoren-9-ylmethyl N-[3-(2-hydrazinylphenyl)-2,3-dihydroxypropyl]carbamate
CID 170833835
4-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxypropyl]-3-methoxybenzoic acid
CID 170834777
9H-fluoren-9-ylmethyl N-[3-(4-amino-3-hydroxyphenyl)-2,3-dihydroxypropyl]carbamate
CID 170833941

Frequently Asked Questions

What is the IUPAC name of 5-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxypropyl]-2,4-dihydroxybenzoic acid?
The IUPAC name of 5-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxypropyl]-2,4-dihydroxybenzoic acid (CID 170834708) is 5-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxypropyl]-2,4-dihydroxybenzoic acid.
What is the SMILES notation for 5-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxypropyl]-2,4-dihydroxybenzoic acid?
The canonical SMILES for 5-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxypropyl]-2,4-dihydroxybenzoic acid is O=C(NCC(O)C(O)c1cc(C(=O)O)c(O)cc1O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 5-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxypropyl]-2,4-dihydroxybenzoic acid?
The InChIKey is BKGJLWXTGRFQTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23NO8/c27-20-10-21(28)18(24(31)32)9-17(20)23(30)22(29)11-26-25(33)34-12-19-15-7-3-1-5-13(15)14-6-2-4-8-16(14)19/h1-10,19,22-23,27-30H,11-12H2,(H,26,33)(H,31,32).
What are the key properties of 5-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxypropyl]-2,4-dihydroxybenzoic acid?
5-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxypropyl]-2,4-dihydroxybenzoic acid has a molecular weight of 465.46 g/mol, XLogP of 2.73, 7 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxypropyl]-2,4-dihydroxybenzoic acid is sourced from PubChem (CID 170834708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).