(E)-1-[2-chloro-3,5-bis(methoxymethyl)phenyl]-3-(6-methoxynaphthalen-2-yl)prop-2-en-1-one

C24H23ClO4 — CID 170558387

About (E)-1-[2-chloro-3,5-bis(methoxymethyl)phenyl]-3-(6-methoxynaphthalen-2-yl)prop-2-en-1-one

(E)-1-[2-chloro-3,5-bis(methoxymethyl)phenyl]-3-(6-methoxynaphthalen-2-yl)prop-2-en-1-one (PubChem CID 170558387) has the molecular formula C24H23ClO4 and a molecular weight of 410.90 g/mol. Its IUPAC name is (E)-1-[2-chloro-3,5-bis(methoxymethyl)phenyl]-3-(6-methoxynaphthalen-2-yl)prop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-1-[2-chloro-3,5-bis(methoxymethyl)phenyl]-3-(6-methoxynaphthalen-2-yl)prop-2-en-1-one
• PubChem CID: 170558387
• Molecular Formula: C24H23ClO4
• Molecular Weight: 410.90 g/mol
• Exact Mass: 410.13
• IUPAC Name: (E)-1-[2-chloro-3,5-bis(methoxymethyl)phenyl]-3-(6-methoxynaphthalen-2-yl)prop-2-en-1-one
• SMILES: COCc1cc(COC)c(Cl)c(C(=O)/C=C/c2ccc3cc(OC)ccc3c2)c1
• InChI: InChI=1S/C24H23ClO4/c1-27-14-17-11-20(15-28-2)24(25)22(12-17)23(26)9-5-16-4-6-19-13-21(29-3)8-7-18(19)10-16/h4-13H,14-15H2,1-3H3/b9-5+
• InChIKey: ILYPJHBBIUJQKI-WEVVVXLNSA-N
• XLogP: 5.69
• TPSA: 44.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	410.90
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-1-[2-chloro-3,5-bis(methoxymethyl)phenyl]-3-(6-methoxynaphthalen-2-yl)prop-2-en-1-one?

The IUPAC name of (E)-1-[2-chloro-3,5-bis(methoxymethyl)phenyl]-3-(6-methoxynaphthalen-2-yl)prop-2-en-1-one (CID 170558387) is (E)-1-[2-chloro-3,5-bis(methoxymethyl)phenyl]-3-(6-methoxynaphthalen-2-yl)prop-2-en-1-one.

What is the SMILES notation for (E)-1-[2-chloro-3,5-bis(methoxymethyl)phenyl]-3-(6-methoxynaphthalen-2-yl)prop-2-en-1-one?

The canonical SMILES for (E)-1-[2-chloro-3,5-bis(methoxymethyl)phenyl]-3-(6-methoxynaphthalen-2-yl)prop-2-en-1-one is COCc1cc(COC)c(Cl)c(C(=O)/C=C/c2ccc3cc(OC)ccc3c2)c1.

What is the InChIKey of (E)-1-[2-chloro-3,5-bis(methoxymethyl)phenyl]-3-(6-methoxynaphthalen-2-yl)prop-2-en-1-one?

The InChIKey is ILYPJHBBIUJQKI-WEVVVXLNSA-N. The full InChI is InChI=1S/C24H23ClO4/c1-27-14-17-11-20(15-28-2)24(25)22(12-17)23(26)9-5-16-4-6-19-13-21(29-3)8-7-18(19)10-16/h4-13H,14-15H2,1-3H3/b9-5+.

What are the key properties of (E)-1-[2-chloro-3,5-bis(methoxymethyl)phenyl]-3-(6-methoxynaphthalen-2-yl)prop-2-en-1-one?

(E)-1-[2-chloro-3,5-bis(methoxymethyl)phenyl]-3-(6-methoxynaphthalen-2-yl)prop-2-en-1-one has a molecular weight of 410.90 g/mol, XLogP of 5.69, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-[2-chloro-3,5-bis(methoxymethyl)phenyl]-3-(6-methoxynaphthalen-2-yl)prop-2-en-1-one is sourced from PubChem (CID 170558387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).