2-[(3Z)-3-[[4-[[4-(dimethylamino)phenyl]methoxy]-3,5-dimethoxyphenyl]methylidene]-5,6-dimethoxy-2-methylinden-1-yl]acetic acid

C32H35NO7 — CID 135329131

IUPAC2-[(3Z)-3-[[4-[[4-(dimethylamino)phenyl]methoxy]-3,5-dimethoxyphenyl]methylidene]-5,6-dimethoxy-2-methylinden-1-yl]acetic acid
SMILESCOc1cc2c(cc1OC)/C(=C\c1cc(OC)c(OCc3ccc(N(C)C)cc3)c(OC)c1)C(C)=C2CC(=O)O
InChIInChI=1S/C32H35NO7/c1-19-23(25-15-27(36-4)28(37-5)16-26(25)24(19)17-31(34)35)12-21-13-29(38-6)32(30(14-21)39-7)40-18-20-8-10-22(11-9-20)33(2)3/h8-16H,17-18H2,1-7H3,(H,34,35)/b23-12-
InChIKeyHFJZWBZPJKVRCO-FMCGGJTJSA-N
MW545.63 g/mol
LogP6.17
Rot. Bonds11

About 2-[(3Z)-3-[[4-[[4-(dimethylamino)phenyl]methoxy]-3,5-dimethoxyphenyl]methylidene]-5,6-dimethoxy-2-methylinden-1-yl]acetic acid

2-[(3Z)-3-[[4-[[4-(dimethylamino)phenyl]methoxy]-3,5-dimethoxyphenyl]methylidene]-5,6-dimethoxy-2-methylinden-1-yl]acetic acid (PubChem CID 135329131) has the molecular formula C32H35NO7 and a molecular weight of 545.63 g/mol. Its IUPAC name is 2-[(3Z)-3-[[4-[[4-(dimethylamino)phenyl]methoxy]-3,5-dimethoxyphenyl]methylidene]-5,6-dimethoxy-2-methylinden-1-yl]acetic acid.

Molecular Properties

Compound Name2-[(3Z)-3-[[4-[[4-(dimethylamino)phenyl]methoxy]-3,5-dimethoxyphenyl]methylidene]-5,6-dimethoxy-2-methylinden-1-yl]acetic acid
PubChem CID135329131
Molecular FormulaC32H35NO7
Molecular Weight545.63 g/mol
Exact Mass545.24
IUPAC Name2-[(3Z)-3-[[4-[[4-(dimethylamino)phenyl]methoxy]-3,5-dimethoxyphenyl]methylidene]-5,6-dimethoxy-2-methylinden-1-yl]acetic acid
SMILESCOc1cc2c(cc1OC)/C(=C\c1cc(OC)c(OCc3ccc(N(C)C)cc3)c(OC)c1)C(C)=C2CC(=O)O
InChIInChI=1S/C32H35NO7/c1-19-23(25-15-27(36-4)28(37-5)16-26(25)24(19)17-31(34)35)12-21-13-29(38-6)32(30(14-21)39-7)40-18-20-8-10-22(11-9-20)33(2)3/h8-16H,17-18H2,1-7H3,(H,34,35)/b23-12-
InChIKeyHFJZWBZPJKVRCO-FMCGGJTJSA-N
XLogP6.17
TPSA86.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.63
LogP ≤ 56.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(3Z)-3-[[4-[[4-(dimethylamino)phenyl]methoxy]-3,5-dimethoxyphenyl]methylidene]-5,6-dimethoxy-2-methylinden-1-yl]acetic acid?
The IUPAC name of 2-[(3Z)-3-[[4-[[4-(dimethylamino)phenyl]methoxy]-3,5-dimethoxyphenyl]methylidene]-5,6-dimethoxy-2-methylinden-1-yl]acetic acid (CID 135329131) is 2-[(3Z)-3-[[4-[[4-(dimethylamino)phenyl]methoxy]-3,5-dimethoxyphenyl]methylidene]-5,6-dimethoxy-2-methylinden-1-yl]acetic acid.
What is the SMILES notation for 2-[(3Z)-3-[[4-[[4-(dimethylamino)phenyl]methoxy]-3,5-dimethoxyphenyl]methylidene]-5,6-dimethoxy-2-methylinden-1-yl]acetic acid?
The canonical SMILES for 2-[(3Z)-3-[[4-[[4-(dimethylamino)phenyl]methoxy]-3,5-dimethoxyphenyl]methylidene]-5,6-dimethoxy-2-methylinden-1-yl]acetic acid is COc1cc2c(cc1OC)/C(=C\c1cc(OC)c(OCc3ccc(N(C)C)cc3)c(OC)c1)C(C)=C2CC(=O)O.
What is the InChIKey of 2-[(3Z)-3-[[4-[[4-(dimethylamino)phenyl]methoxy]-3,5-dimethoxyphenyl]methylidene]-5,6-dimethoxy-2-methylinden-1-yl]acetic acid?
The InChIKey is HFJZWBZPJKVRCO-FMCGGJTJSA-N. The full InChI is InChI=1S/C32H35NO7/c1-19-23(25-15-27(36-4)28(37-5)16-26(25)24(19)17-31(34)35)12-21-13-29(38-6)32(30(14-21)39-7)40-18-20-8-10-22(11-9-20)33(2)3/h8-16H,17-18H2,1-7H3,(H,34,35)/b23-12-.
What are the key properties of 2-[(3Z)-3-[[4-[[4-(dimethylamino)phenyl]methoxy]-3,5-dimethoxyphenyl]methylidene]-5,6-dimethoxy-2-methylinden-1-yl]acetic acid?
2-[(3Z)-3-[[4-[[4-(dimethylamino)phenyl]methoxy]-3,5-dimethoxyphenyl]methylidene]-5,6-dimethoxy-2-methylinden-1-yl]acetic acid has a molecular weight of 545.63 g/mol, XLogP of 6.17, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3Z)-3-[[4-[[4-(dimethylamino)phenyl]methoxy]-3,5-dimethoxyphenyl]methylidene]-5,6-dimethoxy-2-methylinden-1-yl]acetic acid is sourced from PubChem (CID 135329131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).