(4S)-3-[(E,4S,5R)-5-methoxy-5-(4-methoxyphenyl)-4-methylpent-2-enoyl]-5,5-dimethyl-4-propan-2-yl-1,3-oxazolidin-2-one

C22H31NO5 — CID 132849564

IUPAC(4S)-3-[(E,4S,5R)-5-methoxy-5-(4-methoxyphenyl)-4-methylpent-2-enoyl]-5,5-dimethyl-4-propan-2-yl-1,3-oxazolidin-2-one
SMILESCOc1ccc([C@H](OC)[C@@H](C)/C=C/C(=O)N2C(=O)OC(C)(C)[C@@H]2C(C)C)cc1
InChIInChI=1S/C22H31NO5/c1-14(2)20-22(4,5)28-21(25)23(20)18(24)13-8-15(3)19(27-7)16-9-11-17(26-6)12-10-16/h8-15,19-20H,1-7H3/b13-8+/t15-,19+,20-/m0/s1
InChIKeyNHNXNZIACUXDRU-QFVAGULQSA-N
MW389.49 g/mol
LogP4.36
Rot. Bonds7

About (4S)-3-[(E,4S,5R)-5-methoxy-5-(4-methoxyphenyl)-4-methylpent-2-enoyl]-5,5-dimethyl-4-propan-2-yl-1,3-oxazolidin-2-one

(4S)-3-[(E,4S,5R)-5-methoxy-5-(4-methoxyphenyl)-4-methylpent-2-enoyl]-5,5-dimethyl-4-propan-2-yl-1,3-oxazolidin-2-one (PubChem CID 132849564) has the molecular formula C22H31NO5 and a molecular weight of 389.49 g/mol. Its IUPAC name is (4S)-3-[(E,4S,5R)-5-methoxy-5-(4-methoxyphenyl)-4-methylpent-2-enoyl]-5,5-dimethyl-4-propan-2-yl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-3-[(E,4S,5R)-5-methoxy-5-(4-methoxyphenyl)-4-methylpent-2-enoyl]-5,5-dimethyl-4-propan-2-yl-1,3-oxazolidin-2-one
PubChem CID132849564
Molecular FormulaC22H31NO5
Molecular Weight389.49 g/mol
Exact Mass389.22
IUPAC Name(4S)-3-[(E,4S,5R)-5-methoxy-5-(4-methoxyphenyl)-4-methylpent-2-enoyl]-5,5-dimethyl-4-propan-2-yl-1,3-oxazolidin-2-one
SMILESCOc1ccc([C@H](OC)[C@@H](C)/C=C/C(=O)N2C(=O)OC(C)(C)[C@@H]2C(C)C)cc1
InChIInChI=1S/C22H31NO5/c1-14(2)20-22(4,5)28-21(25)23(20)18(24)13-8-15(3)19(27-7)16-9-11-17(26-6)12-10-16/h8-15,19-20H,1-7H3/b13-8+/t15-,19+,20-/m0/s1
InChIKeyNHNXNZIACUXDRU-QFVAGULQSA-N
XLogP4.36
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.49
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (4S)-3-[(E,4S,5R)-5-methoxy-5-(4-methoxyphenyl)-4-methylpent-2-enoyl]-5,5-dimethyl-4-propan-2-yl-1,3-oxazolidin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4S)-3-[(E,4S,5R)-5-methoxy-4-methyl-5-(4-nitrophenyl)pent-2-enoyl]-5,5-dimethyl-4-propan-2-yl-1,3-oxazolidin-2-one
CID 132849566
(4S)-3-[(E,4S,5S)-5-methoxy-4-methylhex-2-enoyl]-5,5-dimethyl-4-propan-2-yl-1,3-oxazolidin-2-one
CID 132849567
3-[3-cyclopropyl-2-fluoro-3-(3-methoxyphenyl)propanoyl]-5,5-dimethyl-4-propan-2-yl-1,3-oxazolidin-2-one
CID 134465985
methyl (E,4S,5R)-5-methoxy-4-methyl-5-phenylpent-2-enoate
CID 134943373
(7R)-6-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-7-phenyl-4-oxa-6-azaspiro[2.4]heptan-5-one
CID 170710952
(4R)-3-[(2R)-3-(benzylamino)-2-phenylpropanoyl]-5,5-dimethyl-4-propan-2-yl-1,3-oxazolidin-2-one
CID 73212174
(4R)-3-[(1R)-1-(4-methoxyphenyl)propyl]-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one
CID 134926070
(4S)-3-[(2R)-2-[[benzyl-[(1S)-1-phenylethyl]amino]methyl]-3-methylbutanoyl]-5,5-dimethyl-4-propan-2-yl-1,3-oxazolidin-2-one
CID 101367508
(4S)-4-(4-methoxyphenyl)-5,5-dimethyl-2-oxo-1,3-oxazolidine-3-carbaldehyde
CID 42604410
methyl 3-methoxy-3-(4-methoxyphenyl)-2-phenylpropanoate
CID 134922175
(6S)-3-[(1S)-1-(4-methoxyphenyl)ethyl]-6-methyl-6-phenyl-1,3-oxazinan-2-one
CID 25182706
N-[(1S)-1-(4-methoxyphenyl)-2-methylpropyl]furan-2-carboxamide
CID 40938970

Frequently Asked Questions

What is the IUPAC name of (4S)-3-[(E,4S,5R)-5-methoxy-5-(4-methoxyphenyl)-4-methylpent-2-enoyl]-5,5-dimethyl-4-propan-2-yl-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-3-[(E,4S,5R)-5-methoxy-5-(4-methoxyphenyl)-4-methylpent-2-enoyl]-5,5-dimethyl-4-propan-2-yl-1,3-oxazolidin-2-one (CID 132849564) is (4S)-3-[(E,4S,5R)-5-methoxy-5-(4-methoxyphenyl)-4-methylpent-2-enoyl]-5,5-dimethyl-4-propan-2-yl-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-3-[(E,4S,5R)-5-methoxy-5-(4-methoxyphenyl)-4-methylpent-2-enoyl]-5,5-dimethyl-4-propan-2-yl-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-3-[(E,4S,5R)-5-methoxy-5-(4-methoxyphenyl)-4-methylpent-2-enoyl]-5,5-dimethyl-4-propan-2-yl-1,3-oxazolidin-2-one is COc1ccc([C@H](OC)[C@@H](C)/C=C/C(=O)N2C(=O)OC(C)(C)[C@@H]2C(C)C)cc1.
What is the InChIKey of (4S)-3-[(E,4S,5R)-5-methoxy-5-(4-methoxyphenyl)-4-methylpent-2-enoyl]-5,5-dimethyl-4-propan-2-yl-1,3-oxazolidin-2-one?
The InChIKey is NHNXNZIACUXDRU-QFVAGULQSA-N. The full InChI is InChI=1S/C22H31NO5/c1-14(2)20-22(4,5)28-21(25)23(20)18(24)13-8-15(3)19(27-7)16-9-11-17(26-6)12-10-16/h8-15,19-20H,1-7H3/b13-8+/t15-,19+,20-/m0/s1.
What are the key properties of (4S)-3-[(E,4S,5R)-5-methoxy-5-(4-methoxyphenyl)-4-methylpent-2-enoyl]-5,5-dimethyl-4-propan-2-yl-1,3-oxazolidin-2-one?
(4S)-3-[(E,4S,5R)-5-methoxy-5-(4-methoxyphenyl)-4-methylpent-2-enoyl]-5,5-dimethyl-4-propan-2-yl-1,3-oxazolidin-2-one has a molecular weight of 389.49 g/mol, XLogP of 4.36, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3-[(E,4S,5R)-5-methoxy-5-(4-methoxyphenyl)-4-methylpent-2-enoyl]-5,5-dimethyl-4-propan-2-yl-1,3-oxazolidin-2-one is sourced from PubChem (CID 132849564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).