1-[4-(cyclopropylmethoxy)-3-methoxyphenyl]-4-[6-(4-fluoro-3-methylphenyl)-5-methoxy-2-pyridinyl]butane-1,4-dione

C28H28FNO5 — CID 167601025

About 1-[4-(cyclopropylmethoxy)-3-methoxyphenyl]-4-[6-(4-fluoro-3-methylphenyl)-5-methoxy-2-pyridinyl]butane-1,4-dione

1-[4-(cyclopropylmethoxy)-3-methoxyphenyl]-4-[6-(4-fluoro-3-methylphenyl)-5-methoxy-2-pyridinyl]butane-1,4-dione (PubChem CID 167601025) has the molecular formula C28H28FNO5 and a molecular weight of 477.53 g/mol. Its IUPAC name is 1-[4-(cyclopropylmethoxy)-3-methoxyphenyl]-4-[6-(4-fluoro-3-methylphenyl)-5-methoxy-2-pyridinyl]butane-1,4-dione.

Molecular Properties

• Compound Name: 1-[4-(cyclopropylmethoxy)-3-methoxyphenyl]-4-[6-(4-fluoro-3-methylphenyl)-5-methoxy-2-pyridinyl]butane-1,4-dione
• PubChem CID: 167601025
• Molecular Formula: C28H28FNO5
• Molecular Weight: 477.53 g/mol
• Exact Mass: 477.20
• IUPAC Name: 1-[4-(cyclopropylmethoxy)-3-methoxyphenyl]-4-[6-(4-fluoro-3-methylphenyl)-5-methoxy-2-pyridinyl]butane-1,4-dione
• SMILES: COc1cc(C(=O)CCC(=O)c2ccc(OC)c(-c3ccc(F)c(C)c3)n2)ccc1OCC1CC1
• InChI: InChI=1S/C28H28FNO5/c1-17-14-20(6-8-21(17)29)28-26(33-2)13-9-22(30-28)24(32)11-10-23(31)19-7-12-25(27(15-19)34-3)35-16-18-4-5-18/h6-9,12-15,18H,4-5,10-11,16H2,1-3H3
• InChIKey: ZPNCRWAEWMYYQP-UHFFFAOYSA-N
• XLogP: 5.85
• TPSA: 74.72 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.53
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[4-(cyclopropylmethoxy)-3-methoxyphenyl]-4-[6-(4-fluoro-3-methylphenyl)-5-methoxy-2-pyridinyl]butane-1,4-dione?

The IUPAC name of 1-[4-(cyclopropylmethoxy)-3-methoxyphenyl]-4-[6-(4-fluoro-3-methylphenyl)-5-methoxy-2-pyridinyl]butane-1,4-dione (CID 167601025) is 1-[4-(cyclopropylmethoxy)-3-methoxyphenyl]-4-[6-(4-fluoro-3-methylphenyl)-5-methoxy-2-pyridinyl]butane-1,4-dione.

What is the SMILES notation for 1-[4-(cyclopropylmethoxy)-3-methoxyphenyl]-4-[6-(4-fluoro-3-methylphenyl)-5-methoxy-2-pyridinyl]butane-1,4-dione?

The canonical SMILES for 1-[4-(cyclopropylmethoxy)-3-methoxyphenyl]-4-[6-(4-fluoro-3-methylphenyl)-5-methoxy-2-pyridinyl]butane-1,4-dione is COc1cc(C(=O)CCC(=O)c2ccc(OC)c(-c3ccc(F)c(C)c3)n2)ccc1OCC1CC1.

What is the InChIKey of 1-[4-(cyclopropylmethoxy)-3-methoxyphenyl]-4-[6-(4-fluoro-3-methylphenyl)-5-methoxy-2-pyridinyl]butane-1,4-dione?

The InChIKey is ZPNCRWAEWMYYQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28FNO5/c1-17-14-20(6-8-21(17)29)28-26(33-2)13-9-22(30-28)24(32)11-10-23(31)19-7-12-25(27(15-19)34-3)35-16-18-4-5-18/h6-9,12-15,18H,4-5,10-11,16H2,1-3H3.

What are the key properties of 1-[4-(cyclopropylmethoxy)-3-methoxyphenyl]-4-[6-(4-fluoro-3-methylphenyl)-5-methoxy-2-pyridinyl]butane-1,4-dione?

1-[4-(cyclopropylmethoxy)-3-methoxyphenyl]-4-[6-(4-fluoro-3-methylphenyl)-5-methoxy-2-pyridinyl]butane-1,4-dione has a molecular weight of 477.53 g/mol, XLogP of 5.85, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(cyclopropylmethoxy)-3-methoxyphenyl]-4-[6-(4-fluoro-3-methylphenyl)-5-methoxy-2-pyridinyl]butane-1,4-dione is sourced from PubChem (CID 167601025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).