2-[4-[(2R)-3-benzyl-6,7,8-trimethoxy-4-oxo-1,2-dihydroquinazolin-2-yl]phenoxy]-4-methylbenzoic acid

C32H30N2O7 — CID 98091529

IUPAC2-[4-[(2R)-3-benzyl-6,7,8-trimethoxy-4-oxo-1,2-dihydroquinazolin-2-yl]phenoxy]-4-methylbenzoic acid
SMILESCOc1cc2c(c(OC)c1OC)N[C@@H](c1ccc(Oc3cc(C)ccc3C(=O)O)cc1)N(Cc1ccccc1)C2=O
InChIInChI=1S/C32H30N2O7/c1-19-10-15-23(32(36)37)25(16-19)41-22-13-11-21(12-14-22)30-33-27-24(17-26(38-2)28(39-3)29(27)40-4)31(35)34(30)18-20-8-6-5-7-9-20/h5-17,30,33H,18H2,1-4H3,(H,36,37)/t30-/m1/s1
InChIKeyRNTUYSLMNDIXKR-SSEXGKCCSA-N
MW554.60 g/mol
LogP6.28
Rot. Bonds9

About 2-[4-[(2R)-3-benzyl-6,7,8-trimethoxy-4-oxo-1,2-dihydroquinazolin-2-yl]phenoxy]-4-methylbenzoic acid

2-[4-[(2R)-3-benzyl-6,7,8-trimethoxy-4-oxo-1,2-dihydroquinazolin-2-yl]phenoxy]-4-methylbenzoic acid (PubChem CID 98091529) has the molecular formula C32H30N2O7 and a molecular weight of 554.60 g/mol. Its IUPAC name is 2-[4-[(2R)-3-benzyl-6,7,8-trimethoxy-4-oxo-1,2-dihydroquinazolin-2-yl]phenoxy]-4-methylbenzoic acid.

Molecular Properties

Compound Name2-[4-[(2R)-3-benzyl-6,7,8-trimethoxy-4-oxo-1,2-dihydroquinazolin-2-yl]phenoxy]-4-methylbenzoic acid
PubChem CID98091529
Molecular FormulaC32H30N2O7
Molecular Weight554.60 g/mol
Exact Mass554.21
IUPAC Name2-[4-[(2R)-3-benzyl-6,7,8-trimethoxy-4-oxo-1,2-dihydroquinazolin-2-yl]phenoxy]-4-methylbenzoic acid
SMILESCOc1cc2c(c(OC)c1OC)N[C@@H](c1ccc(Oc3cc(C)ccc3C(=O)O)cc1)N(Cc1ccccc1)C2=O
InChIInChI=1S/C32H30N2O7/c1-19-10-15-23(32(36)37)25(16-19)41-22-13-11-21(12-14-22)30-33-27-24(17-26(38-2)28(39-3)29(27)40-4)31(35)34(30)18-20-8-6-5-7-9-20/h5-17,30,33H,18H2,1-4H3,(H,36,37)/t30-/m1/s1
InChIKeyRNTUYSLMNDIXKR-SSEXGKCCSA-N
XLogP6.28
TPSA106.56 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.60
LogP ≤ 56.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2R)-3-benzyl-6,7,8-trimethoxy-4-oxo-1,2-dihydroquinazolin-2-yl]phenoxy]-4-methylbenzoic acid?
The IUPAC name of 2-[4-[(2R)-3-benzyl-6,7,8-trimethoxy-4-oxo-1,2-dihydroquinazolin-2-yl]phenoxy]-4-methylbenzoic acid (CID 98091529) is 2-[4-[(2R)-3-benzyl-6,7,8-trimethoxy-4-oxo-1,2-dihydroquinazolin-2-yl]phenoxy]-4-methylbenzoic acid.
What is the SMILES notation for 2-[4-[(2R)-3-benzyl-6,7,8-trimethoxy-4-oxo-1,2-dihydroquinazolin-2-yl]phenoxy]-4-methylbenzoic acid?
The canonical SMILES for 2-[4-[(2R)-3-benzyl-6,7,8-trimethoxy-4-oxo-1,2-dihydroquinazolin-2-yl]phenoxy]-4-methylbenzoic acid is COc1cc2c(c(OC)c1OC)N[C@@H](c1ccc(Oc3cc(C)ccc3C(=O)O)cc1)N(Cc1ccccc1)C2=O.
What is the InChIKey of 2-[4-[(2R)-3-benzyl-6,7,8-trimethoxy-4-oxo-1,2-dihydroquinazolin-2-yl]phenoxy]-4-methylbenzoic acid?
The InChIKey is RNTUYSLMNDIXKR-SSEXGKCCSA-N. The full InChI is InChI=1S/C32H30N2O7/c1-19-10-15-23(32(36)37)25(16-19)41-22-13-11-21(12-14-22)30-33-27-24(17-26(38-2)28(39-3)29(27)40-4)31(35)34(30)18-20-8-6-5-7-9-20/h5-17,30,33H,18H2,1-4H3,(H,36,37)/t30-/m1/s1.
What are the key properties of 2-[4-[(2R)-3-benzyl-6,7,8-trimethoxy-4-oxo-1,2-dihydroquinazolin-2-yl]phenoxy]-4-methylbenzoic acid?
2-[4-[(2R)-3-benzyl-6,7,8-trimethoxy-4-oxo-1,2-dihydroquinazolin-2-yl]phenoxy]-4-methylbenzoic acid has a molecular weight of 554.60 g/mol, XLogP of 6.28, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2R)-3-benzyl-6,7,8-trimethoxy-4-oxo-1,2-dihydroquinazolin-2-yl]phenoxy]-4-methylbenzoic acid is sourced from PubChem (CID 98091529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).