(6E,10E,12Z)-15-chloro-12-[2-(2,5-dihydropyrrol-1-yl)-2-oxoethoxy]imino-16,18-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one

C25H29ClN2O4 — CID 58373228

IUPAC(6E,10E,12Z)-15-chloro-12-[2-(2,5-dihydropyrrol-1-yl)-2-oxoethoxy]imino-16,18-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one
SMILESCc1cc(C)c2c(c1Cl)CC(=N/OCC(=O)N1CC=CC1)/C=C/CC/C=C/CCOC2=O
InChIInChI=1S/C25H29ClN2O4/c1-18-15-19(2)24(26)21-16-20(27-32-17-22(29)28-12-8-9-13-28)11-7-5-3-4-6-10-14-31-25(30)23(18)21/h4,6-9,11,15H,3,5,10,12-14,16-17H2,1-2H3/b6-4+,11-7+,27-20+
InChIKeyWCMRWXNDIFFKJB-PXNMMZJDSA-N
MW456.97 g/mol
LogP4.72
Rot. Bonds3

About (6E,10E,12Z)-15-chloro-12-[2-(2,5-dihydropyrrol-1-yl)-2-oxoethoxy]imino-16,18-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one

(6E,10E,12Z)-15-chloro-12-[2-(2,5-dihydropyrrol-1-yl)-2-oxoethoxy]imino-16,18-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one (PubChem CID 58373228) has the molecular formula C25H29ClN2O4 and a molecular weight of 456.97 g/mol. Its IUPAC name is (6E,10E,12Z)-15-chloro-12-[2-(2,5-dihydropyrrol-1-yl)-2-oxoethoxy]imino-16,18-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one.

Molecular Properties

Compound Name(6E,10E,12Z)-15-chloro-12-[2-(2,5-dihydropyrrol-1-yl)-2-oxoethoxy]imino-16,18-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one
PubChem CID58373228
Molecular FormulaC25H29ClN2O4
Molecular Weight456.97 g/mol
Exact Mass456.18
IUPAC Name(6E,10E,12Z)-15-chloro-12-[2-(2,5-dihydropyrrol-1-yl)-2-oxoethoxy]imino-16,18-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one
SMILESCc1cc(C)c2c(c1Cl)CC(=N/OCC(=O)N1CC=CC1)/C=C/CC/C=C/CCOC2=O
InChIInChI=1S/C25H29ClN2O4/c1-18-15-19(2)24(26)21-16-20(27-32-17-22(29)28-12-8-9-13-28)11-7-5-3-4-6-10-14-31-25(30)23(18)21/h4,6-9,11,15H,3,5,10,12-14,16-17H2,1-2H3/b6-4+,11-7+,27-20+
InChIKeyWCMRWXNDIFFKJB-PXNMMZJDSA-N
XLogP4.72
TPSA68.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.97
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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 (6E,10E,12Z)-15-chloro-12-[2-(2,5-dihydropyrrol-1-yl)-2-oxoethoxy]imino-16,18-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one?
The IUPAC name of (6E,10E,12Z)-15-chloro-12-[2-(2,5-dihydropyrrol-1-yl)-2-oxoethoxy]imino-16,18-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one (CID 58373228) is (6E,10E,12Z)-15-chloro-12-[2-(2,5-dihydropyrrol-1-yl)-2-oxoethoxy]imino-16,18-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one.
What is the SMILES notation for (6E,10E,12Z)-15-chloro-12-[2-(2,5-dihydropyrrol-1-yl)-2-oxoethoxy]imino-16,18-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one?
The canonical SMILES for (6E,10E,12Z)-15-chloro-12-[2-(2,5-dihydropyrrol-1-yl)-2-oxoethoxy]imino-16,18-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one is Cc1cc(C)c2c(c1Cl)CC(=N/OCC(=O)N1CC=CC1)/C=C/CC/C=C/CCOC2=O.
What is the InChIKey of (6E,10E,12Z)-15-chloro-12-[2-(2,5-dihydropyrrol-1-yl)-2-oxoethoxy]imino-16,18-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one?
The InChIKey is WCMRWXNDIFFKJB-PXNMMZJDSA-N. The full InChI is InChI=1S/C25H29ClN2O4/c1-18-15-19(2)24(26)21-16-20(27-32-17-22(29)28-12-8-9-13-28)11-7-5-3-4-6-10-14-31-25(30)23(18)21/h4,6-9,11,15H,3,5,10,12-14,16-17H2,1-2H3/b6-4+,11-7+,27-20+.
What are the key properties of (6E,10E,12Z)-15-chloro-12-[2-(2,5-dihydropyrrol-1-yl)-2-oxoethoxy]imino-16,18-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one?
(6E,10E,12Z)-15-chloro-12-[2-(2,5-dihydropyrrol-1-yl)-2-oxoethoxy]imino-16,18-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one has a molecular weight of 456.97 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 (6E,10E,12Z)-15-chloro-12-[2-(2,5-dihydropyrrol-1-yl)-2-oxoethoxy]imino-16,18-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one is sourced from PubChem (CID 58373228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).