(9E)-7-[4-[3-(dimethylamino)phenyl]phenyl]-1,5-dioxacyclotridec-9-ene-6,13-dione

C25H29NO4 — CID 162647745

IUPAC(9E)-7-[4-[3-(dimethylamino)phenyl]phenyl]-1,5-dioxacyclotridec-9-ene-6,13-dione
SMILESCN(C)c1cccc(-c2ccc(C3C/C=C/CCC(=O)OCCCOC3=O)cc2)c1
InChIInChI=1S/C25H29NO4/c1-26(2)22-9-6-8-21(18-22)19-12-14-20(15-13-19)23-10-4-3-5-11-24(27)29-16-7-17-30-25(23)28/h3-4,6,8-9,12-15,18,23H,5,7,10-11,16-17H2,1-2H3/b4-3+
InChIKeySVQSXLMLVNHHAO-ONEGZZNKSA-N
MW407.51 g/mol
LogP4.72
Rot. Bonds3

About (9E)-7-[4-[3-(dimethylamino)phenyl]phenyl]-1,5-dioxacyclotridec-9-ene-6,13-dione

(9E)-7-[4-[3-(dimethylamino)phenyl]phenyl]-1,5-dioxacyclotridec-9-ene-6,13-dione (PubChem CID 162647745) has the molecular formula C25H29NO4 and a molecular weight of 407.51 g/mol. Its IUPAC name is (9E)-7-[4-[3-(dimethylamino)phenyl]phenyl]-1,5-dioxacyclotridec-9-ene-6,13-dione.

Molecular Properties

Compound Name(9E)-7-[4-[3-(dimethylamino)phenyl]phenyl]-1,5-dioxacyclotridec-9-ene-6,13-dione
PubChem CID162647745
Molecular FormulaC25H29NO4
Molecular Weight407.51 g/mol
Exact Mass407.21
IUPAC Name(9E)-7-[4-[3-(dimethylamino)phenyl]phenyl]-1,5-dioxacyclotridec-9-ene-6,13-dione
SMILESCN(C)c1cccc(-c2ccc(C3C/C=C/CCC(=O)OCCCOC3=O)cc2)c1
InChIInChI=1S/C25H29NO4/c1-26(2)22-9-6-8-21(18-22)19-12-14-20(15-13-19)23-10-4-3-5-11-24(27)29-16-7-17-30-25(23)28/h3-4,6,8-9,12-15,18,23H,5,7,10-11,16-17H2,1-2H3/b4-3+
InChIKeySVQSXLMLVNHHAO-ONEGZZNKSA-N
XLogP4.72
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.51
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[3-Fluoro-4-[3-(hexoxycarbonylamino)phenyl]phenyl]propanoic acid
CID 73055092
ethyl 4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-2-oxo-6-phenylcyclohex-3-ene-1-carboxylate
CID 6263418
Hexanedioic acid, 1,6-bis(2-(ethyl(3-methylphenyl)amino)ethyl) ester
CID 117800
7-[4-[[4-(Dimethylamino)phenyl]methyl]phenyl]heptanoic acid
CID 15667439
3-[4-[4-(Dimethylamino)phenyl]phenyl]hex-4-ynoic acid
CID 170551839
3-[4-[3-(Dimethylamino)phenyl]phenyl]hex-4-ynoic acid
CID 170551858
3-[4-(3-Morpholin-4-ylphenyl)phenyl]hex-4-ynoic acid
CID 172444061
Frabuprofen hydrochloride
CID 204090
Benzeneacetic acid, alpha-methyl-4-(2-methylpropyl)-, 2-(4-phenyl-1-piperazinyl)ethyl ester, monohydrochloride
CID 204092
Frabuprofen
CID 204091
Ethyl 5-(3-aminophenyl)-2-phenylpentanoate
CID 53238115
Ethyl 4-(3-aminophenyl)-2-phenylbutanoate
CID 53238117

Frequently Asked Questions

What is the IUPAC name of (9E)-7-[4-[3-(dimethylamino)phenyl]phenyl]-1,5-dioxacyclotridec-9-ene-6,13-dione?
The IUPAC name of (9E)-7-[4-[3-(dimethylamino)phenyl]phenyl]-1,5-dioxacyclotridec-9-ene-6,13-dione (CID 162647745) is (9E)-7-[4-[3-(dimethylamino)phenyl]phenyl]-1,5-dioxacyclotridec-9-ene-6,13-dione.
What is the SMILES notation for (9E)-7-[4-[3-(dimethylamino)phenyl]phenyl]-1,5-dioxacyclotridec-9-ene-6,13-dione?
The canonical SMILES for (9E)-7-[4-[3-(dimethylamino)phenyl]phenyl]-1,5-dioxacyclotridec-9-ene-6,13-dione is CN(C)c1cccc(-c2ccc(C3C/C=C/CCC(=O)OCCCOC3=O)cc2)c1.
What is the InChIKey of (9E)-7-[4-[3-(dimethylamino)phenyl]phenyl]-1,5-dioxacyclotridec-9-ene-6,13-dione?
The InChIKey is SVQSXLMLVNHHAO-ONEGZZNKSA-N. The full InChI is InChI=1S/C25H29NO4/c1-26(2)22-9-6-8-21(18-22)19-12-14-20(15-13-19)23-10-4-3-5-11-24(27)29-16-7-17-30-25(23)28/h3-4,6,8-9,12-15,18,23H,5,7,10-11,16-17H2,1-2H3/b4-3+.
What are the key properties of (9E)-7-[4-[3-(dimethylamino)phenyl]phenyl]-1,5-dioxacyclotridec-9-ene-6,13-dione?
(9E)-7-[4-[3-(dimethylamino)phenyl]phenyl]-1,5-dioxacyclotridec-9-ene-6,13-dione has a molecular weight of 407.51 g/mol, XLogP of 4.72, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (9E)-7-[4-[3-(dimethylamino)phenyl]phenyl]-1,5-dioxacyclotridec-9-ene-6,13-dione is sourced from PubChem (CID 162647745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).