[(1Z)-2,2-dimethoxy-1-[1-methyl-2-oxo-4-(1,5,8-trimethoxynaphthalen-2-yl)pyrrolidin-3-ylidene]ethyl] acetate

C24H29NO8 — CID 101428854

IUPAC[(1Z)-2,2-dimethoxy-1-[1-methyl-2-oxo-4-(1,5,8-trimethoxynaphthalen-2-yl)pyrrolidin-3-ylidene]ethyl] acetate
SMILESCOc1ccc(OC)c2c(OC)c(C3CN(C)C(=O)/C3=C(\OC(C)=O)C(OC)OC)ccc12
InChIInChI=1S/C24H29NO8/c1-13(26)33-22(24(31-6)32-7)20-16(12-25(2)23(20)27)14-8-9-15-17(28-3)10-11-18(29-4)19(15)21(14)30-5/h8-11,16,24H,12H2,1-7H3/b22-20-
InChIKeyHUUHYBSFSIOOPI-XDOYNYLZSA-N
MW459.50 g/mol
LogP2.86
Rot. Bonds8

About [(1Z)-2,2-dimethoxy-1-[1-methyl-2-oxo-4-(1,5,8-trimethoxynaphthalen-2-yl)pyrrolidin-3-ylidene]ethyl] acetate

[(1Z)-2,2-dimethoxy-1-[1-methyl-2-oxo-4-(1,5,8-trimethoxynaphthalen-2-yl)pyrrolidin-3-ylidene]ethyl] acetate (PubChem CID 101428854) has the molecular formula C24H29NO8 and a molecular weight of 459.50 g/mol. Its IUPAC name is [(1Z)-2,2-dimethoxy-1-[1-methyl-2-oxo-4-(1,5,8-trimethoxynaphthalen-2-yl)pyrrolidin-3-ylidene]ethyl] acetate.

Molecular Properties

Compound Name[(1Z)-2,2-dimethoxy-1-[1-methyl-2-oxo-4-(1,5,8-trimethoxynaphthalen-2-yl)pyrrolidin-3-ylidene]ethyl] acetate
PubChem CID101428854
Molecular FormulaC24H29NO8
Molecular Weight459.50 g/mol
Exact Mass459.19
IUPAC Name[(1Z)-2,2-dimethoxy-1-[1-methyl-2-oxo-4-(1,5,8-trimethoxynaphthalen-2-yl)pyrrolidin-3-ylidene]ethyl] acetate
SMILESCOc1ccc(OC)c2c(OC)c(C3CN(C)C(=O)/C3=C(\OC(C)=O)C(OC)OC)ccc12
InChIInChI=1S/C24H29NO8/c1-13(26)33-22(24(31-6)32-7)20-16(12-25(2)23(20)27)14-8-9-15-17(28-3)10-11-18(29-4)19(15)21(14)30-5/h8-11,16,24H,12H2,1-7H3/b22-20-
InChIKeyHUUHYBSFSIOOPI-XDOYNYLZSA-N
XLogP2.86
TPSA92.76 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.50
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1Z)-2,2-dimethoxy-1-[1-methyl-2-oxo-4-(1,5,8-trimethoxynaphthalen-2-yl)pyrrolidin-3-ylidene]ethyl] acetate?
The IUPAC name of [(1Z)-2,2-dimethoxy-1-[1-methyl-2-oxo-4-(1,5,8-trimethoxynaphthalen-2-yl)pyrrolidin-3-ylidene]ethyl] acetate (CID 101428854) is [(1Z)-2,2-dimethoxy-1-[1-methyl-2-oxo-4-(1,5,8-trimethoxynaphthalen-2-yl)pyrrolidin-3-ylidene]ethyl] acetate.
What is the SMILES notation for [(1Z)-2,2-dimethoxy-1-[1-methyl-2-oxo-4-(1,5,8-trimethoxynaphthalen-2-yl)pyrrolidin-3-ylidene]ethyl] acetate?
The canonical SMILES for [(1Z)-2,2-dimethoxy-1-[1-methyl-2-oxo-4-(1,5,8-trimethoxynaphthalen-2-yl)pyrrolidin-3-ylidene]ethyl] acetate is COc1ccc(OC)c2c(OC)c(C3CN(C)C(=O)/C3=C(\OC(C)=O)C(OC)OC)ccc12.
What is the InChIKey of [(1Z)-2,2-dimethoxy-1-[1-methyl-2-oxo-4-(1,5,8-trimethoxynaphthalen-2-yl)pyrrolidin-3-ylidene]ethyl] acetate?
The InChIKey is HUUHYBSFSIOOPI-XDOYNYLZSA-N. The full InChI is InChI=1S/C24H29NO8/c1-13(26)33-22(24(31-6)32-7)20-16(12-25(2)23(20)27)14-8-9-15-17(28-3)10-11-18(29-4)19(15)21(14)30-5/h8-11,16,24H,12H2,1-7H3/b22-20-.
What are the key properties of [(1Z)-2,2-dimethoxy-1-[1-methyl-2-oxo-4-(1,5,8-trimethoxynaphthalen-2-yl)pyrrolidin-3-ylidene]ethyl] acetate?
[(1Z)-2,2-dimethoxy-1-[1-methyl-2-oxo-4-(1,5,8-trimethoxynaphthalen-2-yl)pyrrolidin-3-ylidene]ethyl] acetate has a molecular weight of 459.50 g/mol, XLogP of 2.86, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1Z)-2,2-dimethoxy-1-[1-methyl-2-oxo-4-(1,5,8-trimethoxynaphthalen-2-yl)pyrrolidin-3-ylidene]ethyl] acetate is sourced from PubChem (CID 101428854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).