9H-fluoren-9-ylmethyl N-[3-[3-methoxy-4-(trifluoromethyl)phenyl]prop-2-enyl]carbamate

C26H22F3NO3 — CID 169470404

IUPAC9H-fluoren-9-ylmethyl N-[3-[3-methoxy-4-(trifluoromethyl)phenyl]prop-2-enyl]carbamate
SMILESCOc1cc(C=CCNC(=O)OCC2c3ccccc3-c3ccccc32)ccc1C(F)(F)F
InChIInChI=1S/C26H22F3NO3/c1-32-24-15-17(12-13-23(24)26(27,28)29)7-6-14-30-25(31)33-16-22-20-10-4-2-8-18(20)19-9-3-5-11-21(19)22/h2-13,15,22H,14,16H2,1H3,(H,30,31)
InChIKeyJGDHHIUAVSQAJH-UHFFFAOYSA-N
MW453.46 g/mol
LogP6.27
Rot. Bonds6

About 9H-fluoren-9-ylmethyl N-[3-[3-methoxy-4-(trifluoromethyl)phenyl]prop-2-enyl]carbamate

9H-fluoren-9-ylmethyl N-[3-[3-methoxy-4-(trifluoromethyl)phenyl]prop-2-enyl]carbamate (PubChem CID 169470404) has the molecular formula C26H22F3NO3 and a molecular weight of 453.46 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[3-[3-methoxy-4-(trifluoromethyl)phenyl]prop-2-enyl]carbamate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl N-[3-[3-methoxy-4-(trifluoromethyl)phenyl]prop-2-enyl]carbamate
PubChem CID169470404
Molecular FormulaC26H22F3NO3
Molecular Weight453.46 g/mol
Exact Mass453.16
IUPAC Name9H-fluoren-9-ylmethyl N-[3-[3-methoxy-4-(trifluoromethyl)phenyl]prop-2-enyl]carbamate
SMILESCOc1cc(C=CCNC(=O)OCC2c3ccccc3-c3ccccc32)ccc1C(F)(F)F
InChIInChI=1S/C26H22F3NO3/c1-32-24-15-17(12-13-23(24)26(27,28)29)7-6-14-30-25(31)33-16-22-20-10-4-2-8-18(20)19-9-3-5-11-21(19)22/h2-13,15,22H,14,16H2,1H3,(H,30,31)
InChIKeyJGDHHIUAVSQAJH-UHFFFAOYSA-N
XLogP6.27
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.46
LogP ≤ 56.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[3-(9H-fluoren-9-ylmethoxycarbonylamino)prop-1-enyl]-2-(trifluoromethyl)benzoic acid
CID 169470470
9H-fluoren-9-ylmethyl N-[3-[4-amino-3-(trifluoromethoxy)phenyl]prop-2-enyl]carbamate
CID 169470459
9H-fluoren-9-ylmethyl N-[3-[3,5-bis(trifluoromethyl)phenyl]prop-2-enyl]carbamate
CID 169470525
9H-fluoren-9-ylmethyl N-[3-[3-fluoro-4-(trifluoromethoxy)phenyl]prop-2-enyl]carbamate
CID 169470410
9H-fluoren-9-ylmethyl N-[3-(4-methoxy-3,5-dimethylphenyl)prop-2-enyl]carbamate
CID 169469871
9H-fluoren-9-ylmethyl N-[3-(3-fluoro-4-hydroxyphenyl)prop-2-enyl]carbamate
CID 169469128
9H-fluoren-9-ylmethyl N-[3-(3-amino-4-methylphenyl)prop-2-enyl]carbamate
CID 169469269
9H-fluoren-9-ylmethyl N-[3-[4-(chloromethyl)-3-fluorophenyl]prop-2-enyl]carbamate
CID 169469379
4-[3-(9H-fluoren-9-ylmethoxycarbonylamino)prop-1-enyl]-2-methylbenzoic acid
CID 169469831
9H-fluoren-9-ylmethyl N-[3-(3-acetyl-4-chlorophenyl)prop-2-enyl]carbamate
CID 169469851
9H-fluoren-9-ylmethyl N-[3-(3-fluoro-4-hydrazinylphenyl)prop-2-enyl]carbamate
CID 169469493
9H-fluoren-9-ylmethyl N-[3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enyl]carbamate
CID 169470711

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl N-[3-[3-methoxy-4-(trifluoromethyl)phenyl]prop-2-enyl]carbamate?
The IUPAC name of 9H-fluoren-9-ylmethyl N-[3-[3-methoxy-4-(trifluoromethyl)phenyl]prop-2-enyl]carbamate (CID 169470404) is 9H-fluoren-9-ylmethyl N-[3-[3-methoxy-4-(trifluoromethyl)phenyl]prop-2-enyl]carbamate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[3-[3-methoxy-4-(trifluoromethyl)phenyl]prop-2-enyl]carbamate?
The canonical SMILES for 9H-fluoren-9-ylmethyl N-[3-[3-methoxy-4-(trifluoromethyl)phenyl]prop-2-enyl]carbamate is COc1cc(C=CCNC(=O)OCC2c3ccccc3-c3ccccc32)ccc1C(F)(F)F.
What is the InChIKey of 9H-fluoren-9-ylmethyl N-[3-[3-methoxy-4-(trifluoromethyl)phenyl]prop-2-enyl]carbamate?
The InChIKey is JGDHHIUAVSQAJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F3NO3/c1-32-24-15-17(12-13-23(24)26(27,28)29)7-6-14-30-25(31)33-16-22-20-10-4-2-8-18(20)19-9-3-5-11-21(19)22/h2-13,15,22H,14,16H2,1H3,(H,30,31).
What are the key properties of 9H-fluoren-9-ylmethyl N-[3-[3-methoxy-4-(trifluoromethyl)phenyl]prop-2-enyl]carbamate?
9H-fluoren-9-ylmethyl N-[3-[3-methoxy-4-(trifluoromethyl)phenyl]prop-2-enyl]carbamate has a molecular weight of 453.46 g/mol, XLogP of 6.27, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-9-ylmethyl N-[3-[3-methoxy-4-(trifluoromethyl)phenyl]prop-2-enyl]carbamate is sourced from PubChem (CID 169470404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).