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

C27H27NO8 — CID 170835112

IUPAC2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxypropyl]-4,5-dimethoxybenzoic acid
SMILESCOc1cc(C(=O)O)c(C(O)C(O)CNC(=O)OCC2c3ccccc3-c3ccccc32)cc1OC
InChIInChI=1S/C27H27NO8/c1-34-23-11-19(20(26(31)32)12-24(23)35-2)25(30)22(29)13-28-27(33)36-14-21-17-9-5-3-7-15(17)16-8-4-6-10-18(16)21/h3-12,21-22,25,29-30H,13-14H2,1-2H3,(H,28,33)(H,31,32)
InChIKeyIIPNFIGLXMWWAY-UHFFFAOYSA-N
MW493.51 g/mol
LogP3.34
Rot. Bonds9

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

2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxypropyl]-4,5-dimethoxybenzoic acid (PubChem CID 170835112) has the molecular formula C27H27NO8 and a molecular weight of 493.51 g/mol. Its IUPAC name is 2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxypropyl]-4,5-dimethoxybenzoic acid.

Molecular Properties

Compound Name2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxypropyl]-4,5-dimethoxybenzoic acid
PubChem CID170835112
Molecular FormulaC27H27NO8
Molecular Weight493.51 g/mol
Exact Mass493.17
IUPAC Name2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxypropyl]-4,5-dimethoxybenzoic acid
SMILESCOc1cc(C(=O)O)c(C(O)C(O)CNC(=O)OCC2c3ccccc3-c3ccccc32)cc1OC
InChIInChI=1S/C27H27NO8/c1-34-23-11-19(20(26(31)32)12-24(23)35-2)25(30)22(29)13-28-27(33)36-14-21-17-9-5-3-7-15(17)16-8-4-6-10-18(16)21/h3-12,21-22,25,29-30H,13-14H2,1-2H3,(H,28,33)(H,31,32)
InChIKeyIIPNFIGLXMWWAY-UHFFFAOYSA-N
XLogP3.34
TPSA134.55 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.51
LogP ≤ 53.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

4-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxypropyl]-3-methoxybenzoic acid
CID 170834777
9H-fluoren-9-ylmethyl N-[3-(4-chloro-2-methoxyphenyl)-2,3-dihydroxypropyl]carbamate
CID 170834066
5-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxypropyl]-2,4-dihydroxybenzoic acid
CID 170834708
9H-fluoren-9-ylmethyl N-[2,3-dihydroxy-3-[5-(hydroxymethyl)-2-methoxyphenyl]propyl]carbamate
CID 170834464
9H-fluoren-9-ylmethyl N-[2,3-dihydroxy-3-(2-methylphenyl)propyl]carbamate
CID 170833599
9H-fluoren-9-ylmethyl N-[3-(2,5-dimethylphenyl)-2,3-dihydroxypropyl]carbamate
CID 170833729
9H-fluoren-9-ylmethyl N-[3-(5-cyano-2-hydroxy-3-methoxyphenyl)-2,3-dihydroxypropyl]carbamate
CID 170834855
9H-fluoren-9-ylmethyl N-[3-(2-acetyl-5-fluorophenyl)-2,3-dihydroxypropyl]carbamate
CID 170834501
9H-fluoren-9-ylmethyl N-[3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-2,3-dihydroxypropyl]carbamate
CID 170835379
9H-fluoren-9-ylmethyl N-[3-(2,6-dichlorophenyl)-2,3-dihydroxypropyl]carbamate
CID 170833738
9H-fluoren-9-ylmethyl N-[3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2,3-dihydroxypropyl]carbamate
CID 170835559
9H-fluoren-9-ylmethyl N-[3-(4-cyano-2-methylphenyl)-2,3-dihydroxypropyl]carbamate
CID 170834230

Frequently Asked Questions

What is the IUPAC name of 2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxypropyl]-4,5-dimethoxybenzoic acid?
The IUPAC name of 2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxypropyl]-4,5-dimethoxybenzoic acid (CID 170835112) is 2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxypropyl]-4,5-dimethoxybenzoic acid.
What is the SMILES notation for 2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxypropyl]-4,5-dimethoxybenzoic acid?
The canonical SMILES for 2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxypropyl]-4,5-dimethoxybenzoic acid is COc1cc(C(=O)O)c(C(O)C(O)CNC(=O)OCC2c3ccccc3-c3ccccc32)cc1OC.
What is the InChIKey of 2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxypropyl]-4,5-dimethoxybenzoic acid?
The InChIKey is IIPNFIGLXMWWAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27NO8/c1-34-23-11-19(20(26(31)32)12-24(23)35-2)25(30)22(29)13-28-27(33)36-14-21-17-9-5-3-7-15(17)16-8-4-6-10-18(16)21/h3-12,21-22,25,29-30H,13-14H2,1-2H3,(H,28,33)(H,31,32).
What are the key properties of 2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxypropyl]-4,5-dimethoxybenzoic acid?
2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxypropyl]-4,5-dimethoxybenzoic acid has a molecular weight of 493.51 g/mol, XLogP of 3.34, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxypropyl]-4,5-dimethoxybenzoic acid is sourced from PubChem (CID 170835112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).