tert-butyl N-[1-[4-[3-(3-chloro-5-methylphenyl)-4,4-difluoropent-2-enoyl]phenyl]ethyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

C30H36ClF2NO5 — CID 123881356

IUPACtert-butyl N-[1-[4-[3-(3-chloro-5-methylphenyl)-4,4-difluoropent-2-enoyl]phenyl]ethyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCc1cc(Cl)cc(C(=CC(=O)c2ccc(C(C)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)cc2)C(C)(F)F)c1
InChIInChI=1S/C30H36ClF2NO5/c1-18-14-22(16-23(31)15-18)24(30(9,32)33)17-25(35)21-12-10-20(11-13-21)19(2)34(26(36)38-28(3,4)5)27(37)39-29(6,7)8/h10-17,19H,1-9H3
InChIKeyZFLDRASKZXQFFI-UHFFFAOYSA-N
MW564.07 g/mol
LogP8.80
Rot. Bonds6

About tert-butyl N-[1-[4-[3-(3-chloro-5-methylphenyl)-4,4-difluoropent-2-enoyl]phenyl]ethyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

tert-butyl N-[1-[4-[3-(3-chloro-5-methylphenyl)-4,4-difluoropent-2-enoyl]phenyl]ethyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (PubChem CID 123881356) has the molecular formula C30H36ClF2NO5 and a molecular weight of 564.07 g/mol. Its IUPAC name is tert-butyl N-[1-[4-[3-(3-chloro-5-methylphenyl)-4,4-difluoropent-2-enoyl]phenyl]ethyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[4-[3-(3-chloro-5-methylphenyl)-4,4-difluoropent-2-enoyl]phenyl]ethyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
PubChem CID123881356
Molecular FormulaC30H36ClF2NO5
Molecular Weight564.07 g/mol
Exact Mass563.23
IUPAC Nametert-butyl N-[1-[4-[3-(3-chloro-5-methylphenyl)-4,4-difluoropent-2-enoyl]phenyl]ethyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCc1cc(Cl)cc(C(=CC(=O)c2ccc(C(C)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)cc2)C(C)(F)F)c1
InChIInChI=1S/C30H36ClF2NO5/c1-18-14-22(16-23(31)15-18)24(30(9,32)33)17-25(35)21-12-10-20(11-13-21)19(2)34(26(36)38-28(3,4)5)27(37)39-29(6,7)8/h10-17,19H,1-9H3
InChIKeyZFLDRASKZXQFFI-UHFFFAOYSA-N
XLogP8.80
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.07
LogP ≤ 58.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze tert-butyl N-[1-[4-[3-(3-chloro-5-methylphenyl)-4,4-difluoropent-2-enoyl]phenyl]ethyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[1-(4-prop-1-en-2-ylphenyl)ethyl]carbamate
CID 118509259
3-(3,5-dichlorophenyl)-4,4,4-trifluoro-1-(4-methylphenyl)but-2-en-1-one
CID 68519172
1-(3-bromo-4-methylphenyl)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-2-en-1-one
CID 86648068
(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluoro-1-(4-methyl-3-nitrophenyl)but-2-en-1-one
CID 68519479
tert-butyl N-[1-(3,4-difluorophenyl)ethyl]-N-methylcarbamate
CID 63788322
[(1R)-1-(5-chloro-2-formylphenyl)ethyl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid
CID 151594095
tert-butyl 2-[4-fluoro-3-(trifluoromethyl)phenyl]propanoate
CID 107289984
(E)-1-(6-bromo-3-pyridinyl)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-2-en-1-one
CID 87515012
tert-butyl N-[3-(3-chlorophenyl)-3-hydroxypropyl]-N-propan-2-ylcarbamate
CID 59364370
tert-butyl N-benzoyl-N-propan-2-ylcarbamate
CID 122205870
tert-butyl N,N-bis(3-chlorophenyl)carbamate
CID 139244881
1,3-dichloro-5-methylbenzene;2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 154809611

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[4-[3-(3-chloro-5-methylphenyl)-4,4-difluoropent-2-enoyl]phenyl]ethyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The IUPAC name of tert-butyl N-[1-[4-[3-(3-chloro-5-methylphenyl)-4,4-difluoropent-2-enoyl]phenyl]ethyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (CID 123881356) is tert-butyl N-[1-[4-[3-(3-chloro-5-methylphenyl)-4,4-difluoropent-2-enoyl]phenyl]ethyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[4-[3-(3-chloro-5-methylphenyl)-4,4-difluoropent-2-enoyl]phenyl]ethyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The canonical SMILES for tert-butyl N-[1-[4-[3-(3-chloro-5-methylphenyl)-4,4-difluoropent-2-enoyl]phenyl]ethyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is Cc1cc(Cl)cc(C(=CC(=O)c2ccc(C(C)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)cc2)C(C)(F)F)c1.
What is the InChIKey of tert-butyl N-[1-[4-[3-(3-chloro-5-methylphenyl)-4,4-difluoropent-2-enoyl]phenyl]ethyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The InChIKey is ZFLDRASKZXQFFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36ClF2NO5/c1-18-14-22(16-23(31)15-18)24(30(9,32)33)17-25(35)21-12-10-20(11-13-21)19(2)34(26(36)38-28(3,4)5)27(37)39-29(6,7)8/h10-17,19H,1-9H3.
What are the key properties of tert-butyl N-[1-[4-[3-(3-chloro-5-methylphenyl)-4,4-difluoropent-2-enoyl]phenyl]ethyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
tert-butyl N-[1-[4-[3-(3-chloro-5-methylphenyl)-4,4-difluoropent-2-enoyl]phenyl]ethyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate has a molecular weight of 564.07 g/mol, XLogP of 8.80, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[4-[3-(3-chloro-5-methylphenyl)-4,4-difluoropent-2-enoyl]phenyl]ethyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is sourced from PubChem (CID 123881356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).