2-[7-(4-amino-N-methylanilino)-19-hydroxy-2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(22),3(12),4(9),5,7,10,13,15,17,20-decaen-13-yl]benzoic acid

C35H26N2O4 — CID 143870807

IUPAC2-[7-(4-amino-N-methylanilino)-19-hydroxy-2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(22),3(12),4(9),5,7,10,13,15,17,20-decaen-13-yl]benzoic acid
SMILESCN(c1ccc(N)cc1)c1ccc2c3c(ccc2c1)C(c1ccccc1C(=O)O)=c1ccc2c(c1O3)C=CC(O)C=2
InChIInChI=1S/C35H26N2O4/c1-37(23-10-8-22(36)9-11-23)24-12-16-26-20(18-24)6-14-30-32(28-4-2-3-5-29(28)35(39)40)31-15-7-21-19-25(38)13-17-27(21)34(31)41-33(26)30/h2-19,25,38H,36H2,1H3,(H,39,40)
InChIKeySIICZYYFDMPJGQ-UHFFFAOYSA-N
MW538.60 g/mol
LogP5.41
Rot. Bonds4

About 2-[7-(4-amino-N-methylanilino)-19-hydroxy-2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(22),3(12),4(9),5,7,10,13,15,17,20-decaen-13-yl]benzoic acid

2-[7-(4-amino-N-methylanilino)-19-hydroxy-2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(22),3(12),4(9),5,7,10,13,15,17,20-decaen-13-yl]benzoic acid (PubChem CID 143870807) has the molecular formula C35H26N2O4 and a molecular weight of 538.60 g/mol. Its IUPAC name is 2-[7-(4-amino-N-methylanilino)-19-hydroxy-2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(22),3(12),4(9),5,7,10,13,15,17,20-decaen-13-yl]benzoic acid.

Molecular Properties

Compound Name2-[7-(4-amino-N-methylanilino)-19-hydroxy-2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(22),3(12),4(9),5,7,10,13,15,17,20-decaen-13-yl]benzoic acid
PubChem CID143870807
Molecular FormulaC35H26N2O4
Molecular Weight538.60 g/mol
Exact Mass538.19
IUPAC Name2-[7-(4-amino-N-methylanilino)-19-hydroxy-2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(22),3(12),4(9),5,7,10,13,15,17,20-decaen-13-yl]benzoic acid
SMILESCN(c1ccc(N)cc1)c1ccc2c3c(ccc2c1)C(c1ccccc1C(=O)O)=c1ccc2c(c1O3)C=CC(O)C=2
InChIInChI=1S/C35H26N2O4/c1-37(23-10-8-22(36)9-11-23)24-12-16-26-20(18-24)6-14-30-32(28-4-2-3-5-29(28)35(39)40)31-15-7-21-19-25(38)13-17-27(21)34(31)41-33(26)30/h2-19,25,38H,36H2,1H3,(H,39,40)
InChIKeySIICZYYFDMPJGQ-UHFFFAOYSA-N
XLogP5.41
TPSA96.02 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.60
LogP ≤ 55.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[7-(4-amino-N-methylanilino)-19-hydroxy-2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(22),3(12),4(9),5,7,10,13,15,17,20-decaen-13-yl]benzoic acid?
The IUPAC name of 2-[7-(4-amino-N-methylanilino)-19-hydroxy-2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(22),3(12),4(9),5,7,10,13,15,17,20-decaen-13-yl]benzoic acid (CID 143870807) is 2-[7-(4-amino-N-methylanilino)-19-hydroxy-2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(22),3(12),4(9),5,7,10,13,15,17,20-decaen-13-yl]benzoic acid.
What is the SMILES notation for 2-[7-(4-amino-N-methylanilino)-19-hydroxy-2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(22),3(12),4(9),5,7,10,13,15,17,20-decaen-13-yl]benzoic acid?
The canonical SMILES for 2-[7-(4-amino-N-methylanilino)-19-hydroxy-2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(22),3(12),4(9),5,7,10,13,15,17,20-decaen-13-yl]benzoic acid is CN(c1ccc(N)cc1)c1ccc2c3c(ccc2c1)C(c1ccccc1C(=O)O)=c1ccc2c(c1O3)C=CC(O)C=2.
What is the InChIKey of 2-[7-(4-amino-N-methylanilino)-19-hydroxy-2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(22),3(12),4(9),5,7,10,13,15,17,20-decaen-13-yl]benzoic acid?
The InChIKey is SIICZYYFDMPJGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H26N2O4/c1-37(23-10-8-22(36)9-11-23)24-12-16-26-20(18-24)6-14-30-32(28-4-2-3-5-29(28)35(39)40)31-15-7-21-19-25(38)13-17-27(21)34(31)41-33(26)30/h2-19,25,38H,36H2,1H3,(H,39,40).
What are the key properties of 2-[7-(4-amino-N-methylanilino)-19-hydroxy-2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(22),3(12),4(9),5,7,10,13,15,17,20-decaen-13-yl]benzoic acid?
2-[7-(4-amino-N-methylanilino)-19-hydroxy-2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(22),3(12),4(9),5,7,10,13,15,17,20-decaen-13-yl]benzoic acid has a molecular weight of 538.60 g/mol, XLogP of 5.41, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-(4-amino-N-methylanilino)-19-hydroxy-2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(22),3(12),4(9),5,7,10,13,15,17,20-decaen-13-yl]benzoic acid is sourced from PubChem (CID 143870807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).