N-[(E,2R,3S)-2-hydroxy-1-(2-methoxyphenyl)-1-oxo-6-phenylhex-5-en-3-yl]-3,3-dimethylbutanamide

C25H31NO4 — CID 134926693

IUPACN-[(E,2R,3S)-2-hydroxy-1-(2-methoxyphenyl)-1-oxo-6-phenylhex-5-en-3-yl]-3,3-dimethylbutanamide
SMILESCOc1ccccc1C(=O)[C@H](O)[C@H](C/C=C/c1ccccc1)NC(=O)CC(C)(C)C
InChIInChI=1S/C25H31NO4/c1-25(2,3)17-22(27)26-20(15-10-13-18-11-6-5-7-12-18)24(29)23(28)19-14-8-9-16-21(19)30-4/h5-14,16,20,24,29H,15,17H2,1-4H3,(H,26,27)/b13-10+/t20-,24+/m0/s1
InChIKeySFSCEGDFEQBMMF-SBCPPLCLSA-N
MW409.53 g/mol
LogP4.26
Rot. Bonds9

About N-[(E,2R,3S)-2-hydroxy-1-(2-methoxyphenyl)-1-oxo-6-phenylhex-5-en-3-yl]-3,3-dimethylbutanamide

N-[(E,2R,3S)-2-hydroxy-1-(2-methoxyphenyl)-1-oxo-6-phenylhex-5-en-3-yl]-3,3-dimethylbutanamide (PubChem CID 134926693) has the molecular formula C25H31NO4 and a molecular weight of 409.53 g/mol. Its IUPAC name is N-[(E,2R,3S)-2-hydroxy-1-(2-methoxyphenyl)-1-oxo-6-phenylhex-5-en-3-yl]-3,3-dimethylbutanamide.

Molecular Properties

Compound NameN-[(E,2R,3S)-2-hydroxy-1-(2-methoxyphenyl)-1-oxo-6-phenylhex-5-en-3-yl]-3,3-dimethylbutanamide
PubChem CID134926693
Molecular FormulaC25H31NO4
Molecular Weight409.53 g/mol
Exact Mass409.23
IUPAC NameN-[(E,2R,3S)-2-hydroxy-1-(2-methoxyphenyl)-1-oxo-6-phenylhex-5-en-3-yl]-3,3-dimethylbutanamide
SMILESCOc1ccccc1C(=O)[C@H](O)[C@H](C/C=C/c1ccccc1)NC(=O)CC(C)(C)C
InChIInChI=1S/C25H31NO4/c1-25(2,3)17-22(27)26-20(15-10-13-18-11-6-5-7-12-18)24(29)23(28)19-14-8-9-16-21(19)30-4/h5-14,16,20,24,29H,15,17H2,1-4H3,(H,26,27)/b13-10+/t20-,24+/m0/s1
InChIKeySFSCEGDFEQBMMF-SBCPPLCLSA-N
XLogP4.26
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.53
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[(E,2R,3S)-2-hydroxy-1-(2-methoxyphenyl)-1-oxo-6-phenylhex-5-en-3-yl]-3,3-dimethylbutanamide with MolForge

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Related Compounds

(2R,3R)-2-hydroxy-1-(2-methoxyphenyl)-3-phenylbutan-1-one
CID 102254058
dimethyl (2S)-2-hydroxy-3-(3-phenylprop-2-enyl)butanedioate
CID 57271011
(E)-1-(2-methoxyphenyl)-6-phenylhex-5-en-1-one
CID 162420049
tert-butyl N-[(2R)-1-(2-methoxyphenyl)-1-oxopropan-2-yl]carbamate
CID 90091076
tert-butyl N-[(1R)-1,4-diphenylbut-3-enyl]carbamate
CID 148820696
1,3-bis(2-methoxyphenyl)propane-1,3-dione
CID 15664665
(E,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpent-4-enoate
CID 7009100
methyl 4-phenylbut-3-enoate;molecular nitrogen
CID 175524038
(2R,3S)-3-(diphenylphosphorylamino)-2-hydroxy-1-(2-methoxyphenyl)hept-6-en-1-one
CID 102187891
1-(2-methoxyphenyl)-2-(2,4,4-trimethylpentan-2-ylamino)propan-1-one
CID 82101006
(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxy-1-(2-methoxyphenyl)hexan-1-one
CID 118952443
(2-methoxyphenyl)-[4-(3-phenylprop-2-enyl)piperazin-1-yl]methanone
CID 4177112

Frequently Asked Questions

What is the IUPAC name of N-[(E,2R,3S)-2-hydroxy-1-(2-methoxyphenyl)-1-oxo-6-phenylhex-5-en-3-yl]-3,3-dimethylbutanamide?
The IUPAC name of N-[(E,2R,3S)-2-hydroxy-1-(2-methoxyphenyl)-1-oxo-6-phenylhex-5-en-3-yl]-3,3-dimethylbutanamide (CID 134926693) is N-[(E,2R,3S)-2-hydroxy-1-(2-methoxyphenyl)-1-oxo-6-phenylhex-5-en-3-yl]-3,3-dimethylbutanamide.
What is the SMILES notation for N-[(E,2R,3S)-2-hydroxy-1-(2-methoxyphenyl)-1-oxo-6-phenylhex-5-en-3-yl]-3,3-dimethylbutanamide?
The canonical SMILES for N-[(E,2R,3S)-2-hydroxy-1-(2-methoxyphenyl)-1-oxo-6-phenylhex-5-en-3-yl]-3,3-dimethylbutanamide is COc1ccccc1C(=O)[C@H](O)[C@H](C/C=C/c1ccccc1)NC(=O)CC(C)(C)C.
What is the InChIKey of N-[(E,2R,3S)-2-hydroxy-1-(2-methoxyphenyl)-1-oxo-6-phenylhex-5-en-3-yl]-3,3-dimethylbutanamide?
The InChIKey is SFSCEGDFEQBMMF-SBCPPLCLSA-N. The full InChI is InChI=1S/C25H31NO4/c1-25(2,3)17-22(27)26-20(15-10-13-18-11-6-5-7-12-18)24(29)23(28)19-14-8-9-16-21(19)30-4/h5-14,16,20,24,29H,15,17H2,1-4H3,(H,26,27)/b13-10+/t20-,24+/m0/s1.
What are the key properties of N-[(E,2R,3S)-2-hydroxy-1-(2-methoxyphenyl)-1-oxo-6-phenylhex-5-en-3-yl]-3,3-dimethylbutanamide?
N-[(E,2R,3S)-2-hydroxy-1-(2-methoxyphenyl)-1-oxo-6-phenylhex-5-en-3-yl]-3,3-dimethylbutanamide has a molecular weight of 409.53 g/mol, XLogP of 4.26, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E,2R,3S)-2-hydroxy-1-(2-methoxyphenyl)-1-oxo-6-phenylhex-5-en-3-yl]-3,3-dimethylbutanamide is sourced from PubChem (CID 134926693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).