(3E,4S)-3-[[2-bromo-4,5-dimethoxy-3-[(4-nitrophenyl)methoxy]phenyl]methylidene]-4-[(3,4,5-trimethoxyphenyl)methyl]oxolan-2-one

C30H30BrNO10 — CID 139675997

IUPAC(3E,4S)-3-[[2-bromo-4,5-dimethoxy-3-[(4-nitrophenyl)methoxy]phenyl]methylidene]-4-[(3,4,5-trimethoxyphenyl)methyl]oxolan-2-one
SMILESCOc1cc(C[C@@H]2COC(=O)/C2=C/c2cc(OC)c(OC)c(OCc3ccc([N+](=O)[O-])cc3)c2Br)cc(OC)c1OC
InChIInChI=1S/C30H30BrNO10/c1-36-23-11-18(12-24(37-2)27(23)39-4)10-20-16-42-30(33)22(20)13-19-14-25(38-3)28(40-5)29(26(19)31)41-15-17-6-8-21(9-7-17)32(34)35/h6-9,11-14,20H,10,15-16H2,1-5H3/b22-13+/t20-/m1/s1
InChIKeyNOKNSADSSQSLHW-CCULFSDZSA-N
MW644.47 g/mol
LogP5.78
Rot. Bonds12

About (3E,4S)-3-[[2-bromo-4,5-dimethoxy-3-[(4-nitrophenyl)methoxy]phenyl]methylidene]-4-[(3,4,5-trimethoxyphenyl)methyl]oxolan-2-one

(3E,4S)-3-[[2-bromo-4,5-dimethoxy-3-[(4-nitrophenyl)methoxy]phenyl]methylidene]-4-[(3,4,5-trimethoxyphenyl)methyl]oxolan-2-one (PubChem CID 139675997) has the molecular formula C30H30BrNO10 and a molecular weight of 644.47 g/mol. Its IUPAC name is (3E,4S)-3-[[2-bromo-4,5-dimethoxy-3-[(4-nitrophenyl)methoxy]phenyl]methylidene]-4-[(3,4,5-trimethoxyphenyl)methyl]oxolan-2-one.

Molecular Properties

Compound Name(3E,4S)-3-[[2-bromo-4,5-dimethoxy-3-[(4-nitrophenyl)methoxy]phenyl]methylidene]-4-[(3,4,5-trimethoxyphenyl)methyl]oxolan-2-one
PubChem CID139675997
Molecular FormulaC30H30BrNO10
Molecular Weight644.47 g/mol
Exact Mass643.11
IUPAC Name(3E,4S)-3-[[2-bromo-4,5-dimethoxy-3-[(4-nitrophenyl)methoxy]phenyl]methylidene]-4-[(3,4,5-trimethoxyphenyl)methyl]oxolan-2-one
SMILESCOc1cc(C[C@@H]2COC(=O)/C2=C/c2cc(OC)c(OC)c(OCc3ccc([N+](=O)[O-])cc3)c2Br)cc(OC)c1OC
InChIInChI=1S/C30H30BrNO10/c1-36-23-11-18(12-24(37-2)27(23)39-4)10-20-16-42-30(33)22(20)13-19-14-25(38-3)28(40-5)29(26(19)31)41-15-17-6-8-21(9-7-17)32(34)35/h6-9,11-14,20H,10,15-16H2,1-5H3/b22-13+/t20-/m1/s1
InChIKeyNOKNSADSSQSLHW-CCULFSDZSA-N
XLogP5.78
TPSA124.82 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.47
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', '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 (3E,4S)-3-[[2-bromo-4,5-dimethoxy-3-[(4-nitrophenyl)methoxy]phenyl]methylidene]-4-[(3,4,5-trimethoxyphenyl)methyl]oxolan-2-one?
The IUPAC name of (3E,4S)-3-[[2-bromo-4,5-dimethoxy-3-[(4-nitrophenyl)methoxy]phenyl]methylidene]-4-[(3,4,5-trimethoxyphenyl)methyl]oxolan-2-one (CID 139675997) is (3E,4S)-3-[[2-bromo-4,5-dimethoxy-3-[(4-nitrophenyl)methoxy]phenyl]methylidene]-4-[(3,4,5-trimethoxyphenyl)methyl]oxolan-2-one.
What is the SMILES notation for (3E,4S)-3-[[2-bromo-4,5-dimethoxy-3-[(4-nitrophenyl)methoxy]phenyl]methylidene]-4-[(3,4,5-trimethoxyphenyl)methyl]oxolan-2-one?
The canonical SMILES for (3E,4S)-3-[[2-bromo-4,5-dimethoxy-3-[(4-nitrophenyl)methoxy]phenyl]methylidene]-4-[(3,4,5-trimethoxyphenyl)methyl]oxolan-2-one is COc1cc(C[C@@H]2COC(=O)/C2=C/c2cc(OC)c(OC)c(OCc3ccc([N+](=O)[O-])cc3)c2Br)cc(OC)c1OC.
What is the InChIKey of (3E,4S)-3-[[2-bromo-4,5-dimethoxy-3-[(4-nitrophenyl)methoxy]phenyl]methylidene]-4-[(3,4,5-trimethoxyphenyl)methyl]oxolan-2-one?
The InChIKey is NOKNSADSSQSLHW-CCULFSDZSA-N. The full InChI is InChI=1S/C30H30BrNO10/c1-36-23-11-18(12-24(37-2)27(23)39-4)10-20-16-42-30(33)22(20)13-19-14-25(38-3)28(40-5)29(26(19)31)41-15-17-6-8-21(9-7-17)32(34)35/h6-9,11-14,20H,10,15-16H2,1-5H3/b22-13+/t20-/m1/s1.
What are the key properties of (3E,4S)-3-[[2-bromo-4,5-dimethoxy-3-[(4-nitrophenyl)methoxy]phenyl]methylidene]-4-[(3,4,5-trimethoxyphenyl)methyl]oxolan-2-one?
(3E,4S)-3-[[2-bromo-4,5-dimethoxy-3-[(4-nitrophenyl)methoxy]phenyl]methylidene]-4-[(3,4,5-trimethoxyphenyl)methyl]oxolan-2-one has a molecular weight of 644.47 g/mol, XLogP of 5.78, 12 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,4S)-3-[[2-bromo-4,5-dimethoxy-3-[(4-nitrophenyl)methoxy]phenyl]methylidene]-4-[(3,4,5-trimethoxyphenyl)methyl]oxolan-2-one is sourced from PubChem (CID 139675997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).