prop-2-enyl N-[(2,4-dimethoxyphenyl)-[2,3,5,6-tetrafluoro-4-[(4-methylphenyl)methoxy]phenyl]methoxy]carbamate

C27H25F4NO6 — CID 89382798

IUPACprop-2-enyl N-[(2,4-dimethoxyphenyl)-[2,3,5,6-tetrafluoro-4-[(4-methylphenyl)methoxy]phenyl]methoxy]carbamate
SMILESC=CCOC(=O)NOC(c1ccc(OC)cc1OC)c1c(F)c(F)c(OCc2ccc(C)cc2)c(F)c1F
InChIInChI=1S/C27H25F4NO6/c1-5-12-36-27(33)32-38-25(18-11-10-17(34-3)13-19(18)35-4)20-21(28)23(30)26(24(31)22(20)29)37-14-16-8-6-15(2)7-9-16/h5-11,13,25H,1,12,14H2,2-4H3,(H,32,33)
InChIKeyXOXLTRZILWWBMN-UHFFFAOYSA-N
MW535.49 g/mol
LogP6.08
Rot. Bonds11

About prop-2-enyl N-[(2,4-dimethoxyphenyl)-[2,3,5,6-tetrafluoro-4-[(4-methylphenyl)methoxy]phenyl]methoxy]carbamate

prop-2-enyl N-[(2,4-dimethoxyphenyl)-[2,3,5,6-tetrafluoro-4-[(4-methylphenyl)methoxy]phenyl]methoxy]carbamate (PubChem CID 89382798) has the molecular formula C27H25F4NO6 and a molecular weight of 535.49 g/mol. Its IUPAC name is prop-2-enyl N-[(2,4-dimethoxyphenyl)-[2,3,5,6-tetrafluoro-4-[(4-methylphenyl)methoxy]phenyl]methoxy]carbamate.

Molecular Properties

Compound Nameprop-2-enyl N-[(2,4-dimethoxyphenyl)-[2,3,5,6-tetrafluoro-4-[(4-methylphenyl)methoxy]phenyl]methoxy]carbamate
PubChem CID89382798
Molecular FormulaC27H25F4NO6
Molecular Weight535.49 g/mol
Exact Mass535.16
IUPAC Nameprop-2-enyl N-[(2,4-dimethoxyphenyl)-[2,3,5,6-tetrafluoro-4-[(4-methylphenyl)methoxy]phenyl]methoxy]carbamate
SMILESC=CCOC(=O)NOC(c1ccc(OC)cc1OC)c1c(F)c(F)c(OCc2ccc(C)cc2)c(F)c1F
InChIInChI=1S/C27H25F4NO6/c1-5-12-36-27(33)32-38-25(18-11-10-17(34-3)13-19(18)35-4)20-21(28)23(30)26(24(31)22(20)29)37-14-16-8-6-15(2)7-9-16/h5-11,13,25H,1,12,14H2,2-4H3,(H,32,33)
InChIKeyXOXLTRZILWWBMN-UHFFFAOYSA-N
XLogP6.08
TPSA75.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.49
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of prop-2-enyl N-[(2,4-dimethoxyphenyl)-[2,3,5,6-tetrafluoro-4-[(4-methylphenyl)methoxy]phenyl]methoxy]carbamate?
The IUPAC name of prop-2-enyl N-[(2,4-dimethoxyphenyl)-[2,3,5,6-tetrafluoro-4-[(4-methylphenyl)methoxy]phenyl]methoxy]carbamate (CID 89382798) is prop-2-enyl N-[(2,4-dimethoxyphenyl)-[2,3,5,6-tetrafluoro-4-[(4-methylphenyl)methoxy]phenyl]methoxy]carbamate.
What is the SMILES notation for prop-2-enyl N-[(2,4-dimethoxyphenyl)-[2,3,5,6-tetrafluoro-4-[(4-methylphenyl)methoxy]phenyl]methoxy]carbamate?
The canonical SMILES for prop-2-enyl N-[(2,4-dimethoxyphenyl)-[2,3,5,6-tetrafluoro-4-[(4-methylphenyl)methoxy]phenyl]methoxy]carbamate is C=CCOC(=O)NOC(c1ccc(OC)cc1OC)c1c(F)c(F)c(OCc2ccc(C)cc2)c(F)c1F.
What is the InChIKey of prop-2-enyl N-[(2,4-dimethoxyphenyl)-[2,3,5,6-tetrafluoro-4-[(4-methylphenyl)methoxy]phenyl]methoxy]carbamate?
The InChIKey is XOXLTRZILWWBMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F4NO6/c1-5-12-36-27(33)32-38-25(18-11-10-17(34-3)13-19(18)35-4)20-21(28)23(30)26(24(31)22(20)29)37-14-16-8-6-15(2)7-9-16/h5-11,13,25H,1,12,14H2,2-4H3,(H,32,33).
What are the key properties of prop-2-enyl N-[(2,4-dimethoxyphenyl)-[2,3,5,6-tetrafluoro-4-[(4-methylphenyl)methoxy]phenyl]methoxy]carbamate?
prop-2-enyl N-[(2,4-dimethoxyphenyl)-[2,3,5,6-tetrafluoro-4-[(4-methylphenyl)methoxy]phenyl]methoxy]carbamate has a molecular weight of 535.49 g/mol, XLogP of 6.08, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl N-[(2,4-dimethoxyphenyl)-[2,3,5,6-tetrafluoro-4-[(4-methylphenyl)methoxy]phenyl]methoxy]carbamate is sourced from PubChem (CID 89382798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).