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

C30H25ClFNO3 — CID 144676709

IUPAC2-[2-(4-chloro-2-phenylmethoxyphenyl)-10-fluoro-1,4-dimethyl-5,6-dihydrophenanthridin-3-yl]acetic acid
SMILESCc1c(CC(=O)O)c(-c2ccc(Cl)cc2OCc2ccccc2)c(C)c2c1NCc1cccc(F)c1-2
InChIInChI=1S/C30H25ClFNO3/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/h3-13,33H,14-16H2,1-2H3,(H,34,35)
InChIKeyYSBOQQXSXJXVCJ-UHFFFAOYSA-N
MW501.99 g/mol
LogP7.56
Rot. Bonds6

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

2-[2-(4-chloro-2-phenylmethoxyphenyl)-10-fluoro-1,4-dimethyl-5,6-dihydrophenanthridin-3-yl]acetic acid (PubChem CID 144676709) has the molecular formula C30H25ClFNO3 and a molecular weight of 501.99 g/mol. Its IUPAC name is 2-[2-(4-chloro-2-phenylmethoxyphenyl)-10-fluoro-1,4-dimethyl-5,6-dihydrophenanthridin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[2-(4-chloro-2-phenylmethoxyphenyl)-10-fluoro-1,4-dimethyl-5,6-dihydrophenanthridin-3-yl]acetic acid
PubChem CID144676709
Molecular FormulaC30H25ClFNO3
Molecular Weight501.99 g/mol
Exact Mass501.15
IUPAC Name2-[2-(4-chloro-2-phenylmethoxyphenyl)-10-fluoro-1,4-dimethyl-5,6-dihydrophenanthridin-3-yl]acetic acid
SMILESCc1c(CC(=O)O)c(-c2ccc(Cl)cc2OCc2ccccc2)c(C)c2c1NCc1cccc(F)c1-2
InChIInChI=1S/C30H25ClFNO3/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/h3-13,33H,14-16H2,1-2H3,(H,34,35)
InChIKeyYSBOQQXSXJXVCJ-UHFFFAOYSA-N
XLogP7.56
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.99
LogP ≤ 57.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-chloro-2-phenylmethoxyphenyl)-10-fluoro-1,4-dimethyl-5,6-dihydrophenanthridin-3-yl]acetic acid?
The IUPAC name of 2-[2-(4-chloro-2-phenylmethoxyphenyl)-10-fluoro-1,4-dimethyl-5,6-dihydrophenanthridin-3-yl]acetic acid (CID 144676709) is 2-[2-(4-chloro-2-phenylmethoxyphenyl)-10-fluoro-1,4-dimethyl-5,6-dihydrophenanthridin-3-yl]acetic acid.
What is the SMILES notation for 2-[2-(4-chloro-2-phenylmethoxyphenyl)-10-fluoro-1,4-dimethyl-5,6-dihydrophenanthridin-3-yl]acetic acid?
The canonical SMILES for 2-[2-(4-chloro-2-phenylmethoxyphenyl)-10-fluoro-1,4-dimethyl-5,6-dihydrophenanthridin-3-yl]acetic acid is Cc1c(CC(=O)O)c(-c2ccc(Cl)cc2OCc2ccccc2)c(C)c2c1NCc1cccc(F)c1-2.
What is the InChIKey of 2-[2-(4-chloro-2-phenylmethoxyphenyl)-10-fluoro-1,4-dimethyl-5,6-dihydrophenanthridin-3-yl]acetic acid?
The InChIKey is YSBOQQXSXJXVCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25ClFNO3/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/h3-13,33H,14-16H2,1-2H3,(H,34,35).
What are the key properties of 2-[2-(4-chloro-2-phenylmethoxyphenyl)-10-fluoro-1,4-dimethyl-5,6-dihydrophenanthridin-3-yl]acetic acid?
2-[2-(4-chloro-2-phenylmethoxyphenyl)-10-fluoro-1,4-dimethyl-5,6-dihydrophenanthridin-3-yl]acetic acid has a molecular weight of 501.99 g/mol, XLogP of 7.56, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-chloro-2-phenylmethoxyphenyl)-10-fluoro-1,4-dimethyl-5,6-dihydrophenanthridin-3-yl]acetic acid is sourced from PubChem (CID 144676709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).