5-[[1-carboxy-2-[4-(4-hydroxy-3-methylphenoxy)-3,5-dimethylphenyl]ethyl]carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid

C39H31NO10 — CID 166798987

IUPAC5-[[1-carboxy-2-[4-(4-hydroxy-3-methylphenoxy)-3,5-dimethylphenyl]ethyl]carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
SMILESCc1cc(Oc2c(C)cc(CC(NC(=O)c3ccc(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)c(C(=O)O)c3)C(=O)O)cc2C)ccc1O
InChIInChI=1S/C39H31NO10/c1-19-14-26(7-11-32(19)43)49-36-20(2)12-22(13-21(36)3)15-31(39(47)48)40-37(44)23-4-8-27(30(16-23)38(45)46)35-28-9-5-24(41)17-33(28)50-34-18-25(42)6-10-29(34)35/h4-14,16-18,31,41,43H,15H2,1-3H3,(H,40,44)(H,45,46)(H,47,48)
InChIKeyYEVZEFHRZVIHFK-UHFFFAOYSA-N
MW673.67 g/mol
LogP6.82
Rot. Bonds9

About 5-[[1-carboxy-2-[4-(4-hydroxy-3-methylphenoxy)-3,5-dimethylphenyl]ethyl]carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid

5-[[1-carboxy-2-[4-(4-hydroxy-3-methylphenoxy)-3,5-dimethylphenyl]ethyl]carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid (PubChem CID 166798987) has the molecular formula C39H31NO10 and a molecular weight of 673.67 g/mol. Its IUPAC name is 5-[[1-carboxy-2-[4-(4-hydroxy-3-methylphenoxy)-3,5-dimethylphenyl]ethyl]carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid.

Molecular Properties

Compound Name5-[[1-carboxy-2-[4-(4-hydroxy-3-methylphenoxy)-3,5-dimethylphenyl]ethyl]carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
PubChem CID166798987
Molecular FormulaC39H31NO10
Molecular Weight673.67 g/mol
Exact Mass673.19
IUPAC Name5-[[1-carboxy-2-[4-(4-hydroxy-3-methylphenoxy)-3,5-dimethylphenyl]ethyl]carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
SMILESCc1cc(Oc2c(C)cc(CC(NC(=O)c3ccc(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)c(C(=O)O)c3)C(=O)O)cc2C)ccc1O
InChIInChI=1S/C39H31NO10/c1-19-14-26(7-11-32(19)43)49-36-20(2)12-22(13-21(36)3)15-31(39(47)48)40-37(44)23-4-8-27(30(16-23)38(45)46)35-28-9-5-24(41)17-33(28)50-34-18-25(42)6-10-29(34)35/h4-14,16-18,31,41,43H,15H2,1-3H3,(H,40,44)(H,45,46)(H,47,48)
InChIKeyYEVZEFHRZVIHFK-UHFFFAOYSA-N
XLogP6.82
TPSA183.60 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500673.67
LogP ≤ 56.82
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[[1-carboxy-2-[4-(4-hydroxy-3-methylphenoxy)-3,5-dimethylphenyl]ethyl]carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?
The IUPAC name of 5-[[1-carboxy-2-[4-(4-hydroxy-3-methylphenoxy)-3,5-dimethylphenyl]ethyl]carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid (CID 166798987) is 5-[[1-carboxy-2-[4-(4-hydroxy-3-methylphenoxy)-3,5-dimethylphenyl]ethyl]carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid.
What is the SMILES notation for 5-[[1-carboxy-2-[4-(4-hydroxy-3-methylphenoxy)-3,5-dimethylphenyl]ethyl]carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?
The canonical SMILES for 5-[[1-carboxy-2-[4-(4-hydroxy-3-methylphenoxy)-3,5-dimethylphenyl]ethyl]carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid is Cc1cc(Oc2c(C)cc(CC(NC(=O)c3ccc(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)c(C(=O)O)c3)C(=O)O)cc2C)ccc1O.
What is the InChIKey of 5-[[1-carboxy-2-[4-(4-hydroxy-3-methylphenoxy)-3,5-dimethylphenyl]ethyl]carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?
The InChIKey is YEVZEFHRZVIHFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H31NO10/c1-19-14-26(7-11-32(19)43)49-36-20(2)12-22(13-21(36)3)15-31(39(47)48)40-37(44)23-4-8-27(30(16-23)38(45)46)35-28-9-5-24(41)17-33(28)50-34-18-25(42)6-10-29(34)35/h4-14,16-18,31,41,43H,15H2,1-3H3,(H,40,44)(H,45,46)(H,47,48).
What are the key properties of 5-[[1-carboxy-2-[4-(4-hydroxy-3-methylphenoxy)-3,5-dimethylphenyl]ethyl]carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?
5-[[1-carboxy-2-[4-(4-hydroxy-3-methylphenoxy)-3,5-dimethylphenyl]ethyl]carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid has a molecular weight of 673.67 g/mol, XLogP of 6.82, 9 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1-carboxy-2-[4-(4-hydroxy-3-methylphenoxy)-3,5-dimethylphenyl]ethyl]carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid is sourced from PubChem (CID 166798987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).