(2S)-2-[(2-methylpropan-2-yl)oxy]-2-[1,4,5-trimethyl-2-(4-methylphenyl)-6-oxophenanthridin-3-yl]acetic acid

C29H31NO4 — CID 118562992

IUPAC(2S)-2-[(2-methylpropan-2-yl)oxy]-2-[1,4,5-trimethyl-2-(4-methylphenyl)-6-oxophenanthridin-3-yl]acetic acid
SMILESCc1ccc(-c2c([C@H](OC(C)(C)C)C(=O)O)c(C)c3c(c2C)c2ccccc2c(=O)n3C)cc1
InChIInChI=1S/C29H31NO4/c1-16-12-14-19(15-13-16)22-17(2)23-20-10-8-9-11-21(20)27(31)30(7)25(23)18(3)24(22)26(28(32)33)34-29(4,5)6/h8-15,26H,1-7H3,(H,32,33)/t26-/m0/s1
InChIKeyOKCQAWANJDNUPS-SANMLTNESA-N
MW457.57 g/mol
LogP6.22
Rot. Bonds4

About (2S)-2-[(2-methylpropan-2-yl)oxy]-2-[1,4,5-trimethyl-2-(4-methylphenyl)-6-oxophenanthridin-3-yl]acetic acid

(2S)-2-[(2-methylpropan-2-yl)oxy]-2-[1,4,5-trimethyl-2-(4-methylphenyl)-6-oxophenanthridin-3-yl]acetic acid (PubChem CID 118562992) has the molecular formula C29H31NO4 and a molecular weight of 457.57 g/mol. Its IUPAC name is (2S)-2-[(2-methylpropan-2-yl)oxy]-2-[1,4,5-trimethyl-2-(4-methylphenyl)-6-oxophenanthridin-3-yl]acetic acid.

Molecular Properties

Compound Name(2S)-2-[(2-methylpropan-2-yl)oxy]-2-[1,4,5-trimethyl-2-(4-methylphenyl)-6-oxophenanthridin-3-yl]acetic acid
PubChem CID118562992
Molecular FormulaC29H31NO4
Molecular Weight457.57 g/mol
Exact Mass457.23
IUPAC Name(2S)-2-[(2-methylpropan-2-yl)oxy]-2-[1,4,5-trimethyl-2-(4-methylphenyl)-6-oxophenanthridin-3-yl]acetic acid
SMILESCc1ccc(-c2c([C@H](OC(C)(C)C)C(=O)O)c(C)c3c(c2C)c2ccccc2c(=O)n3C)cc1
InChIInChI=1S/C29H31NO4/c1-16-12-14-19(15-13-16)22-17(2)23-20-10-8-9-11-21(20)27(31)30(7)25(23)18(3)24(22)26(28(32)33)34-29(4,5)6/h8-15,26H,1-7H3,(H,32,33)/t26-/m0/s1
InChIKeyOKCQAWANJDNUPS-SANMLTNESA-N
XLogP6.22
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.57
LogP ≤ 56.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-methylpropan-2-yl)oxy]-2-[1,4,5-trimethyl-2-(4-methylphenyl)-6-oxophenanthridin-3-yl]acetic acid?
The IUPAC name of (2S)-2-[(2-methylpropan-2-yl)oxy]-2-[1,4,5-trimethyl-2-(4-methylphenyl)-6-oxophenanthridin-3-yl]acetic acid (CID 118562992) is (2S)-2-[(2-methylpropan-2-yl)oxy]-2-[1,4,5-trimethyl-2-(4-methylphenyl)-6-oxophenanthridin-3-yl]acetic acid.
What is the SMILES notation for (2S)-2-[(2-methylpropan-2-yl)oxy]-2-[1,4,5-trimethyl-2-(4-methylphenyl)-6-oxophenanthridin-3-yl]acetic acid?
The canonical SMILES for (2S)-2-[(2-methylpropan-2-yl)oxy]-2-[1,4,5-trimethyl-2-(4-methylphenyl)-6-oxophenanthridin-3-yl]acetic acid is Cc1ccc(-c2c([C@H](OC(C)(C)C)C(=O)O)c(C)c3c(c2C)c2ccccc2c(=O)n3C)cc1.
What is the InChIKey of (2S)-2-[(2-methylpropan-2-yl)oxy]-2-[1,4,5-trimethyl-2-(4-methylphenyl)-6-oxophenanthridin-3-yl]acetic acid?
The InChIKey is OKCQAWANJDNUPS-SANMLTNESA-N. The full InChI is InChI=1S/C29H31NO4/c1-16-12-14-19(15-13-16)22-17(2)23-20-10-8-9-11-21(20)27(31)30(7)25(23)18(3)24(22)26(28(32)33)34-29(4,5)6/h8-15,26H,1-7H3,(H,32,33)/t26-/m0/s1.
What are the key properties of (2S)-2-[(2-methylpropan-2-yl)oxy]-2-[1,4,5-trimethyl-2-(4-methylphenyl)-6-oxophenanthridin-3-yl]acetic acid?
(2S)-2-[(2-methylpropan-2-yl)oxy]-2-[1,4,5-trimethyl-2-(4-methylphenyl)-6-oxophenanthridin-3-yl]acetic acid has a molecular weight of 457.57 g/mol, XLogP of 6.22, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-methylpropan-2-yl)oxy]-2-[1,4,5-trimethyl-2-(4-methylphenyl)-6-oxophenanthridin-3-yl]acetic acid is sourced from PubChem (CID 118562992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).