[(Z,3R)-5,5-dimethyl-4-oxo-1,3-diphenylhex-1-enyl] N,N-di(propan-2-yl)carbamate

C27H35NO3 — CID 11774513

IUPAC[(Z,3R)-5,5-dimethyl-4-oxo-1,3-diphenylhex-1-enyl] N,N-di(propan-2-yl)carbamate
SMILESCC(C)N(C(=O)O/C(=C\[C@@H](C(=O)C(C)(C)C)c1ccccc1)c1ccccc1)C(C)C
InChIInChI=1S/C27H35NO3/c1-19(2)28(20(3)4)26(30)31-24(22-16-12-9-13-17-22)18-23(25(29)27(5,6)7)21-14-10-8-11-15-21/h8-20,23H,1-7H3/b24-18-/t23-/m1/s1
InChIKeyFELDHNFJBSPYTN-OXONHODOSA-N
MW421.58 g/mol
LogP6.68
Rot. Bonds7

About [(Z,3R)-5,5-dimethyl-4-oxo-1,3-diphenylhex-1-enyl] N,N-di(propan-2-yl)carbamate

[(Z,3R)-5,5-dimethyl-4-oxo-1,3-diphenylhex-1-enyl] N,N-di(propan-2-yl)carbamate (PubChem CID 11774513) has the molecular formula C27H35NO3 and a molecular weight of 421.58 g/mol. Its IUPAC name is [(Z,3R)-5,5-dimethyl-4-oxo-1,3-diphenylhex-1-enyl] N,N-di(propan-2-yl)carbamate.

Molecular Properties

Compound Name[(Z,3R)-5,5-dimethyl-4-oxo-1,3-diphenylhex-1-enyl] N,N-di(propan-2-yl)carbamate
PubChem CID11774513
Molecular FormulaC27H35NO3
Molecular Weight421.58 g/mol
Exact Mass421.26
IUPAC Name[(Z,3R)-5,5-dimethyl-4-oxo-1,3-diphenylhex-1-enyl] N,N-di(propan-2-yl)carbamate
SMILESCC(C)N(C(=O)O/C(=C\[C@@H](C(=O)C(C)(C)C)c1ccccc1)c1ccccc1)C(C)C
InChIInChI=1S/C27H35NO3/c1-19(2)28(20(3)4)26(30)31-24(22-16-12-9-13-17-22)18-23(25(29)27(5,6)7)21-14-10-8-11-15-21/h8-20,23H,1-7H3/b24-18-/t23-/m1/s1
InChIKeyFELDHNFJBSPYTN-OXONHODOSA-N
XLogP6.68
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.58
LogP ≤ 56.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Analyze [(Z,3R)-5,5-dimethyl-4-oxo-1,3-diphenylhex-1-enyl] N,N-di(propan-2-yl)carbamate with MolForge

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Related Compounds

ethyl (Z)-3-[di(propan-2-yl)carbamoyloxy]-3-phenylprop-2-enoate
CID 138972952
[(E,3S)-5,5-dimethyl-4-oxo-1-phenylhex-1-en-3-yl] N,N-di(propan-2-yl)carbamate
CID 10736314
methyl (Z,2R)-4-[di(propan-2-yl)carbamoyloxy]-2-phenylbut-3-enoate
CID 100924638
[(E)-1-phenylbut-2-enyl] N,N-di(propan-2-yl)carbamate
CID 102052023
[2-[hydroxy(phenyl)methyl]phenyl] N,N-di(propan-2-yl)carbamate
CID 15423381
tert-butyl N-benzoyl-N-propan-2-ylcarbamate
CID 122205870
[(E)-1-hydroxy-1-phenylhept-2-en-2-yl] N,N-di(propan-2-yl)carbamate
CID 11232880
1-methoxy-3,3-dimethyl-1-phenylbutan-2-one
CID 58533113
[cyclopropyl(phenyl)methyl] N,N-di(propan-2-yl)carbamate
CID 154718412
tert-butyl N-(3,3-dimethyl-2-oxo-1-phenylbutyl)carbamate
CID 15864552
(2R)-2-phenyl-N,N-di(propan-2-yl)propanamide
CID 15064517
(1S,2S)-2-chloro-1-hydroxy-4,4-dimethyl-1-phenylpentan-3-one
CID 100965610

Frequently Asked Questions

What is the IUPAC name of [(Z,3R)-5,5-dimethyl-4-oxo-1,3-diphenylhex-1-enyl] N,N-di(propan-2-yl)carbamate?
The IUPAC name of [(Z,3R)-5,5-dimethyl-4-oxo-1,3-diphenylhex-1-enyl] N,N-di(propan-2-yl)carbamate (CID 11774513) is [(Z,3R)-5,5-dimethyl-4-oxo-1,3-diphenylhex-1-enyl] N,N-di(propan-2-yl)carbamate.
What is the SMILES notation for [(Z,3R)-5,5-dimethyl-4-oxo-1,3-diphenylhex-1-enyl] N,N-di(propan-2-yl)carbamate?
The canonical SMILES for [(Z,3R)-5,5-dimethyl-4-oxo-1,3-diphenylhex-1-enyl] N,N-di(propan-2-yl)carbamate is CC(C)N(C(=O)O/C(=C\[C@@H](C(=O)C(C)(C)C)c1ccccc1)c1ccccc1)C(C)C.
What is the InChIKey of [(Z,3R)-5,5-dimethyl-4-oxo-1,3-diphenylhex-1-enyl] N,N-di(propan-2-yl)carbamate?
The InChIKey is FELDHNFJBSPYTN-OXONHODOSA-N. The full InChI is InChI=1S/C27H35NO3/c1-19(2)28(20(3)4)26(30)31-24(22-16-12-9-13-17-22)18-23(25(29)27(5,6)7)21-14-10-8-11-15-21/h8-20,23H,1-7H3/b24-18-/t23-/m1/s1.
What are the key properties of [(Z,3R)-5,5-dimethyl-4-oxo-1,3-diphenylhex-1-enyl] N,N-di(propan-2-yl)carbamate?
[(Z,3R)-5,5-dimethyl-4-oxo-1,3-diphenylhex-1-enyl] N,N-di(propan-2-yl)carbamate has a molecular weight of 421.58 g/mol, XLogP of 6.68, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z,3R)-5,5-dimethyl-4-oxo-1,3-diphenylhex-1-enyl] N,N-di(propan-2-yl)carbamate is sourced from PubChem (CID 11774513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).