9H-fluoren-9-ylmethyl N-[3,4-dihydroxy-4-[3-methoxy-5-(trifluoromethyl)phenyl]butyl]carbamate

C27H26F3NO5 — CID 171887507

IUPAC9H-fluoren-9-ylmethyl N-[3,4-dihydroxy-4-[3-methoxy-5-(trifluoromethyl)phenyl]butyl]carbamate
SMILESCOc1cc(C(O)C(O)CCNC(=O)OCC2c3ccccc3-c3ccccc32)cc(C(F)(F)F)c1
InChIInChI=1S/C27H26F3NO5/c1-35-18-13-16(12-17(14-18)27(28,29)30)25(33)24(32)10-11-31-26(34)36-15-23-21-8-4-2-6-19(21)20-7-3-5-9-22(20)23/h2-9,12-14,23-25,32-33H,10-11,15H2,1H3,(H,31,34)
InChIKeyQHGZIBJALUVYNK-UHFFFAOYSA-N
MW501.50 g/mol
LogP5.04
Rot. Bonds8

About 9H-fluoren-9-ylmethyl N-[3,4-dihydroxy-4-[3-methoxy-5-(trifluoromethyl)phenyl]butyl]carbamate

9H-fluoren-9-ylmethyl N-[3,4-dihydroxy-4-[3-methoxy-5-(trifluoromethyl)phenyl]butyl]carbamate (PubChem CID 171887507) has the molecular formula C27H26F3NO5 and a molecular weight of 501.50 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[3,4-dihydroxy-4-[3-methoxy-5-(trifluoromethyl)phenyl]butyl]carbamate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl N-[3,4-dihydroxy-4-[3-methoxy-5-(trifluoromethyl)phenyl]butyl]carbamate
PubChem CID171887507
Molecular FormulaC27H26F3NO5
Molecular Weight501.50 g/mol
Exact Mass501.18
IUPAC Name9H-fluoren-9-ylmethyl N-[3,4-dihydroxy-4-[3-methoxy-5-(trifluoromethyl)phenyl]butyl]carbamate
SMILESCOc1cc(C(O)C(O)CCNC(=O)OCC2c3ccccc3-c3ccccc32)cc(C(F)(F)F)c1
InChIInChI=1S/C27H26F3NO5/c1-35-18-13-16(12-17(14-18)27(28,29)30)25(33)24(32)10-11-31-26(34)36-15-23-21-8-4-2-6-19(21)20-7-3-5-9-22(20)23/h2-9,12-14,23-25,32-33H,10-11,15H2,1H3,(H,31,34)
InChIKeyQHGZIBJALUVYNK-UHFFFAOYSA-N
XLogP5.04
TPSA88.02 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.50
LogP ≤ 55.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

9H-fluoren-9-ylmethyl N-[4-(3,5-dimethoxyphenyl)-3,4-dihydroxybutyl]carbamate
CID 171886928
9H-fluoren-9-ylmethyl N-[3,4-dihydroxy-4-[3-nitro-5-(trifluoromethyl)phenyl]butyl]carbamate
CID 171887598
9H-fluoren-9-ylmethyl N-[4-[4-bromo-3-(trifluoromethyl)phenyl]-3,4-dihydroxybutyl]carbamate
CID 171887778
5-[4-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxybutyl]benzene-1,3-dicarboxylic acid
CID 171887482
methyl 4-[4-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxybutyl]-2,6-difluorobenzoate
CID 171887497
9H-fluoren-9-ylmethyl N-[3,4-dihydroxy-4-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]butyl]carbamate
CID 171887583
9H-fluoren-9-ylmethyl N-[4-(3,5-dichloro-4-fluorophenyl)-3,4-dihydroxybutyl]carbamate
CID 171886457
9H-fluoren-9-ylmethyl N-[3,4-dihydroxy-4-[4-(trifluoromethyl)-2-pyridinyl]butyl]carbamate
CID 171887038
9H-fluoren-9-ylmethyl N-[3,4-dihydroxy-4-(3,4,5-trichlorophenyl)butyl]carbamate
CID 171886456
9H-fluoren-9-ylmethyl N-(3,4-dihydroxy-4-naphthalen-2-ylbutyl)carbamate
CID 171886819
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-(4-methylphenyl)butyl]carbamate
CID 171886058

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl N-[3,4-dihydroxy-4-[3-methoxy-5-(trifluoromethyl)phenyl]butyl]carbamate?
The IUPAC name of 9H-fluoren-9-ylmethyl N-[3,4-dihydroxy-4-[3-methoxy-5-(trifluoromethyl)phenyl]butyl]carbamate (CID 171887507) is 9H-fluoren-9-ylmethyl N-[3,4-dihydroxy-4-[3-methoxy-5-(trifluoromethyl)phenyl]butyl]carbamate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[3,4-dihydroxy-4-[3-methoxy-5-(trifluoromethyl)phenyl]butyl]carbamate?
The canonical SMILES for 9H-fluoren-9-ylmethyl N-[3,4-dihydroxy-4-[3-methoxy-5-(trifluoromethyl)phenyl]butyl]carbamate is COc1cc(C(O)C(O)CCNC(=O)OCC2c3ccccc3-c3ccccc32)cc(C(F)(F)F)c1.
What is the InChIKey of 9H-fluoren-9-ylmethyl N-[3,4-dihydroxy-4-[3-methoxy-5-(trifluoromethyl)phenyl]butyl]carbamate?
The InChIKey is QHGZIBJALUVYNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F3NO5/c1-35-18-13-16(12-17(14-18)27(28,29)30)25(33)24(32)10-11-31-26(34)36-15-23-21-8-4-2-6-19(21)20-7-3-5-9-22(20)23/h2-9,12-14,23-25,32-33H,10-11,15H2,1H3,(H,31,34).
What are the key properties of 9H-fluoren-9-ylmethyl N-[3,4-dihydroxy-4-[3-methoxy-5-(trifluoromethyl)phenyl]butyl]carbamate?
9H-fluoren-9-ylmethyl N-[3,4-dihydroxy-4-[3-methoxy-5-(trifluoromethyl)phenyl]butyl]carbamate has a molecular weight of 501.50 g/mol, XLogP of 5.04, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-9-ylmethyl N-[3,4-dihydroxy-4-[3-methoxy-5-(trifluoromethyl)phenyl]butyl]carbamate is sourced from PubChem (CID 171887507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).