butane;2-[2-(4-chloro-2-phenylmethoxyphenyl)-10-fluoro-1,4-dimethyl-5,6-dihydrophenanthridin-3-yl]acetic acid;methanol

C35H39ClFNO4 — CID 144676708

About butane;2-[2-(4-chloro-2-phenylmethoxyphenyl)-10-fluoro-1,4-dimethyl-5,6-dihydrophenanthridin-3-yl]acetic acid;methanol

butane;2-[2-(4-chloro-2-phenylmethoxyphenyl)-10-fluoro-1,4-dimethyl-5,6-dihydrophenanthridin-3-yl]acetic acid;methanol (PubChem CID 144676708) has the molecular formula C35H39ClFNO4 and a molecular weight of 592.15 g/mol. Its IUPAC name is butane;2-[2-(4-chloro-2-phenylmethoxyphenyl)-10-fluoro-1,4-dimethyl-5,6-dihydrophenanthridin-3-yl]acetic acid;methanol.

Molecular Properties

• Compound Name: butane;2-[2-(4-chloro-2-phenylmethoxyphenyl)-10-fluoro-1,4-dimethyl-5,6-dihydrophenanthridin-3-yl]acetic acid;methanol
• PubChem CID: 144676708
• Molecular Formula: C35H39ClFNO4
• Molecular Weight: 592.15 g/mol
• Exact Mass: 591.26
• IUPAC Name: butane;2-[2-(4-chloro-2-phenylmethoxyphenyl)-10-fluoro-1,4-dimethyl-5,6-dihydrophenanthridin-3-yl]acetic acid;methanol
• SMILES: CCCC.CO.Cc1c(CC(=O)O)c(-c2ccc(Cl)cc2OCc2ccccc2)c(C)c2c1NCc1cccc(F)c1-2
• InChI: InChI=1S/C30H25ClFNO3.C4H10.CH4O/c1-17-23(14-26(34)35)27(18(2)28-29-20(15-33-30(17)28)9-6-10-24(29)32)22-12-11-21(31)13-25(22)36-16-19-7-4-3-5-8-19;1-3-4-2;1-2/h3-13,33H,14-16H2,1-2H3,(H,34,35);3-4H2,1-2H3;2H,1H3
• InChIKey: NUPNNRRLAJFYHB-UHFFFAOYSA-N
• XLogP: 8.98
• TPSA: 78.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.15
LogP ≤ 5	8.98
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of butane;2-[2-(4-chloro-2-phenylmethoxyphenyl)-10-fluoro-1,4-dimethyl-5,6-dihydrophenanthridin-3-yl]acetic acid;methanol?

The IUPAC name of butane;2-[2-(4-chloro-2-phenylmethoxyphenyl)-10-fluoro-1,4-dimethyl-5,6-dihydrophenanthridin-3-yl]acetic acid;methanol (CID 144676708) is butane;2-[2-(4-chloro-2-phenylmethoxyphenyl)-10-fluoro-1,4-dimethyl-5,6-dihydrophenanthridin-3-yl]acetic acid;methanol.

What is the SMILES notation for butane;2-[2-(4-chloro-2-phenylmethoxyphenyl)-10-fluoro-1,4-dimethyl-5,6-dihydrophenanthridin-3-yl]acetic acid;methanol?

The canonical SMILES for butane;2-[2-(4-chloro-2-phenylmethoxyphenyl)-10-fluoro-1,4-dimethyl-5,6-dihydrophenanthridin-3-yl]acetic acid;methanol is CCCC.CO.Cc1c(CC(=O)O)c(-c2ccc(Cl)cc2OCc2ccccc2)c(C)c2c1NCc1cccc(F)c1-2.

What is the InChIKey of butane;2-[2-(4-chloro-2-phenylmethoxyphenyl)-10-fluoro-1,4-dimethyl-5,6-dihydrophenanthridin-3-yl]acetic acid;methanol?

The InChIKey is NUPNNRRLAJFYHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25ClFNO3.C4H10.CH4O/c1-17-23(14-26(34)35)27(18(2)28-29-20(15-33-30(17)28)9-6-10-24(29)32)22-12-11-21(31)13-25(22)36-16-19-7-4-3-5-8-19;1-3-4-2;1-2/h3-13,33H,14-16H2,1-2H3,(H,34,35);3-4H2,1-2H3;2H,1H3.

What are the key properties of butane;2-[2-(4-chloro-2-phenylmethoxyphenyl)-10-fluoro-1,4-dimethyl-5,6-dihydrophenanthridin-3-yl]acetic acid;methanol?

butane;2-[2-(4-chloro-2-phenylmethoxyphenyl)-10-fluoro-1,4-dimethyl-5,6-dihydrophenanthridin-3-yl]acetic acid;methanol has a molecular weight of 592.15 g/mol, XLogP of 8.98, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for butane;2-[2-(4-chloro-2-phenylmethoxyphenyl)-10-fluoro-1,4-dimethyl-5,6-dihydrophenanthridin-3-yl]acetic acid;methanol is sourced from PubChem (CID 144676708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).