2-[1,4-dimethyl-2-(4-methylphenyl)-5-methylsulfanyl-9-(4-phenylbutoxy)-6H-phenanthridin-3-yl]acetic acid

C35H37NO3S — CID 144931935

IUPAC2-[1,4-dimethyl-2-(4-methylphenyl)-5-methylsulfanyl-9-(4-phenylbutoxy)-6H-phenanthridin-3-yl]acetic acid
SMILESCSN1Cc2ccc(OCCCCc3ccccc3)cc2-c2c(C)c(-c3ccc(C)cc3)c(CC(=O)O)c(C)c21
InChIInChI=1S/C35H37NO3S/c1-23-13-15-27(16-14-23)33-25(3)34-31-20-29(39-19-9-8-12-26-10-6-5-7-11-26)18-17-28(31)22-36(40-4)35(34)24(2)30(33)21-32(37)38/h5-7,10-11,13-18,20H,8-9,12,19,21-22H2,1-4H3,(H,37,38)
InChIKeyHGZWZXJZLFAWFX-UHFFFAOYSA-N
MW551.75 g/mol
LogP8.57
Rot. Bonds10

About 2-[1,4-dimethyl-2-(4-methylphenyl)-5-methylsulfanyl-9-(4-phenylbutoxy)-6H-phenanthridin-3-yl]acetic acid

2-[1,4-dimethyl-2-(4-methylphenyl)-5-methylsulfanyl-9-(4-phenylbutoxy)-6H-phenanthridin-3-yl]acetic acid (PubChem CID 144931935) has the molecular formula C35H37NO3S and a molecular weight of 551.75 g/mol. Its IUPAC name is 2-[1,4-dimethyl-2-(4-methylphenyl)-5-methylsulfanyl-9-(4-phenylbutoxy)-6H-phenanthridin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1,4-dimethyl-2-(4-methylphenyl)-5-methylsulfanyl-9-(4-phenylbutoxy)-6H-phenanthridin-3-yl]acetic acid
PubChem CID144931935
Molecular FormulaC35H37NO3S
Molecular Weight551.75 g/mol
Exact Mass551.25
IUPAC Name2-[1,4-dimethyl-2-(4-methylphenyl)-5-methylsulfanyl-9-(4-phenylbutoxy)-6H-phenanthridin-3-yl]acetic acid
SMILESCSN1Cc2ccc(OCCCCc3ccccc3)cc2-c2c(C)c(-c3ccc(C)cc3)c(CC(=O)O)c(C)c21
InChIInChI=1S/C35H37NO3S/c1-23-13-15-27(16-14-23)33-25(3)34-31-20-29(39-19-9-8-12-26-10-6-5-7-11-26)18-17-28(31)22-36(40-4)35(34)24(2)30(33)21-32(37)38/h5-7,10-11,13-18,20H,8-9,12,19,21-22H2,1-4H3,(H,37,38)
InChIKeyHGZWZXJZLFAWFX-UHFFFAOYSA-N
XLogP8.57
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.75
LogP ≤ 58.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1,4-dimethyl-2-(4-methylphenyl)-5-methylsulfanyl-9-(4-phenylbutoxy)-6H-phenanthridin-3-yl]acetic acid?
The IUPAC name of 2-[1,4-dimethyl-2-(4-methylphenyl)-5-methylsulfanyl-9-(4-phenylbutoxy)-6H-phenanthridin-3-yl]acetic acid (CID 144931935) is 2-[1,4-dimethyl-2-(4-methylphenyl)-5-methylsulfanyl-9-(4-phenylbutoxy)-6H-phenanthridin-3-yl]acetic acid.
What is the SMILES notation for 2-[1,4-dimethyl-2-(4-methylphenyl)-5-methylsulfanyl-9-(4-phenylbutoxy)-6H-phenanthridin-3-yl]acetic acid?
The canonical SMILES for 2-[1,4-dimethyl-2-(4-methylphenyl)-5-methylsulfanyl-9-(4-phenylbutoxy)-6H-phenanthridin-3-yl]acetic acid is CSN1Cc2ccc(OCCCCc3ccccc3)cc2-c2c(C)c(-c3ccc(C)cc3)c(CC(=O)O)c(C)c21.
What is the InChIKey of 2-[1,4-dimethyl-2-(4-methylphenyl)-5-methylsulfanyl-9-(4-phenylbutoxy)-6H-phenanthridin-3-yl]acetic acid?
The InChIKey is HGZWZXJZLFAWFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37NO3S/c1-23-13-15-27(16-14-23)33-25(3)34-31-20-29(39-19-9-8-12-26-10-6-5-7-11-26)18-17-28(31)22-36(40-4)35(34)24(2)30(33)21-32(37)38/h5-7,10-11,13-18,20H,8-9,12,19,21-22H2,1-4H3,(H,37,38).
What are the key properties of 2-[1,4-dimethyl-2-(4-methylphenyl)-5-methylsulfanyl-9-(4-phenylbutoxy)-6H-phenanthridin-3-yl]acetic acid?
2-[1,4-dimethyl-2-(4-methylphenyl)-5-methylsulfanyl-9-(4-phenylbutoxy)-6H-phenanthridin-3-yl]acetic acid has a molecular weight of 551.75 g/mol, XLogP of 8.57, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1,4-dimethyl-2-(4-methylphenyl)-5-methylsulfanyl-9-(4-phenylbutoxy)-6H-phenanthridin-3-yl]acetic acid is sourced from PubChem (CID 144931935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).