3-[7-(2-carboxyethyl)-4,5-dichloro-3-hydroxy-9-[3-methoxy-4-[13-(2-methoxy-4-methylphenyl)-1,4,10-trioxa-7,13-diazacyclopentadec-7-yl]phenyl]-6-oxoxanthen-2-yl]propanoic acid

C44H48Cl2N2O12 — CID 171935616

IUPAC3-[7-(2-carboxyethyl)-4,5-dichloro-3-hydroxy-9-[3-methoxy-4-[13-(2-methoxy-4-methylphenyl)-1,4,10-trioxa-7,13-diazacyclopentadec-7-yl]phenyl]-6-oxoxanthen-2-yl]propanoic acid
SMILESCOc1cc(C)ccc1N1CCOCCOCCN(c2ccc(-c3c4cc(CCC(=O)O)c(=O)c(Cl)c-4oc4c(Cl)c(O)c(CCC(=O)O)cc34)cc2OC)CCOCC1
InChIInChI=1S/C44H48Cl2N2O12/c1-26-4-8-32(34(22-26)55-2)47-12-16-57-17-13-48(15-19-59-21-20-58-18-14-47)33-9-5-27(25-35(33)56-3)38-30-23-28(6-10-36(49)50)41(53)39(45)43(30)60-44-31(38)24-29(7-11-37(51)52)42(54)40(44)46/h4-5,8-9,22-25,53H,6-7,10-21H2,1-3H3,(H,49,50)(H,51,52)
InChIKeyJYELOOYEMUMSAK-UHFFFAOYSA-N
MW867.78 g/mol
LogP7.31
Rot. Bonds11

About 3-[7-(2-carboxyethyl)-4,5-dichloro-3-hydroxy-9-[3-methoxy-4-[13-(2-methoxy-4-methylphenyl)-1,4,10-trioxa-7,13-diazacyclopentadec-7-yl]phenyl]-6-oxoxanthen-2-yl]propanoic acid

3-[7-(2-carboxyethyl)-4,5-dichloro-3-hydroxy-9-[3-methoxy-4-[13-(2-methoxy-4-methylphenyl)-1,4,10-trioxa-7,13-diazacyclopentadec-7-yl]phenyl]-6-oxoxanthen-2-yl]propanoic acid (PubChem CID 171935616) has the molecular formula C44H48Cl2N2O12 and a molecular weight of 867.78 g/mol. Its IUPAC name is 3-[7-(2-carboxyethyl)-4,5-dichloro-3-hydroxy-9-[3-methoxy-4-[13-(2-methoxy-4-methylphenyl)-1,4,10-trioxa-7,13-diazacyclopentadec-7-yl]phenyl]-6-oxoxanthen-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[7-(2-carboxyethyl)-4,5-dichloro-3-hydroxy-9-[3-methoxy-4-[13-(2-methoxy-4-methylphenyl)-1,4,10-trioxa-7,13-diazacyclopentadec-7-yl]phenyl]-6-oxoxanthen-2-yl]propanoic acid
PubChem CID171935616
Molecular FormulaC44H48Cl2N2O12
Molecular Weight867.78 g/mol
Exact Mass866.26
IUPAC Name3-[7-(2-carboxyethyl)-4,5-dichloro-3-hydroxy-9-[3-methoxy-4-[13-(2-methoxy-4-methylphenyl)-1,4,10-trioxa-7,13-diazacyclopentadec-7-yl]phenyl]-6-oxoxanthen-2-yl]propanoic acid
SMILESCOc1cc(C)ccc1N1CCOCCOCCN(c2ccc(-c3c4cc(CCC(=O)O)c(=O)c(Cl)c-4oc4c(Cl)c(O)c(CCC(=O)O)cc34)cc2OC)CCOCC1
InChIInChI=1S/C44H48Cl2N2O12/c1-26-4-8-32(34(22-26)55-2)47-12-16-57-17-13-48(15-19-59-21-20-58-18-14-47)33-9-5-27(25-35(33)56-3)38-30-23-28(6-10-36(49)50)41(53)39(45)43(30)60-44-31(38)24-29(7-11-37(51)52)42(54)40(44)46/h4-5,8-9,22-25,53H,6-7,10-21H2,1-3H3,(H,49,50)(H,51,52)
InChIKeyJYELOOYEMUMSAK-UHFFFAOYSA-N
XLogP7.31
TPSA177.67 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500867.78
LogP ≤ 57.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 3-[7-(2-carboxyethyl)-4,5-dichloro-3-hydroxy-9-[3-methoxy-4-[13-(2-methoxy-4-methylphenyl)-1,4,10-trioxa-7,13-diazacyclopentadec-7-yl]phenyl]-6-oxoxanthen-2-yl]propanoic acid with MolForge

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Related Compounds

4,5-dichloro-6-hydroxy-2,7-dimethoxy-9-phenylxanthen-3-one;ethane
CID 91094390
4-(4-methyl-2-morpholin-4-ylphenyl)butanoic acid
CID 117108460
3-(5-chloro-2-morpholin-4-ylphenyl)propanoic acid
CID 117427366
3-(2-methoxy-5-morpholin-4-ylphenyl)propanoic acid
CID 117417021
7-hydroxy-6-methoxy-2-methyl-3-[4-(4-morpholin-4-ylbutanoyl)phenyl]-4-oxochromene-8-carbaldehyde
CID 157245927
2-(5-chloro-2-methoxy-4-morpholin-4-ylphenyl)acetic acid
CID 54251602
4-(2-chloro-3-methoxyphenyl)morpholine
CID 102440572
5-methyl-2-morpholin-4-ylbenzoic acid
CID 62516703
3-[4-(2-chlorophenyl)-2-methoxyphenyl]propanoic acid
CID 166398717
3-(3,4-dimethoxyphenyl)-7-hydroxy-6-methoxy-2-methyl-8-[(4-methylpiperazin-1-yl)methyl]chromen-4-one
CID 134691615
4-(2-methoxy-4-methylphenyl)morpholin-3-one
CID 165482194
13-(4-ethyl-2-methoxyphenyl)-1,4,7,10-tetraoxa-13-azacyclopentadecane
CID 88931619

Frequently Asked Questions

What is the IUPAC name of 3-[7-(2-carboxyethyl)-4,5-dichloro-3-hydroxy-9-[3-methoxy-4-[13-(2-methoxy-4-methylphenyl)-1,4,10-trioxa-7,13-diazacyclopentadec-7-yl]phenyl]-6-oxoxanthen-2-yl]propanoic acid?
The IUPAC name of 3-[7-(2-carboxyethyl)-4,5-dichloro-3-hydroxy-9-[3-methoxy-4-[13-(2-methoxy-4-methylphenyl)-1,4,10-trioxa-7,13-diazacyclopentadec-7-yl]phenyl]-6-oxoxanthen-2-yl]propanoic acid (CID 171935616) is 3-[7-(2-carboxyethyl)-4,5-dichloro-3-hydroxy-9-[3-methoxy-4-[13-(2-methoxy-4-methylphenyl)-1,4,10-trioxa-7,13-diazacyclopentadec-7-yl]phenyl]-6-oxoxanthen-2-yl]propanoic acid.
What is the SMILES notation for 3-[7-(2-carboxyethyl)-4,5-dichloro-3-hydroxy-9-[3-methoxy-4-[13-(2-methoxy-4-methylphenyl)-1,4,10-trioxa-7,13-diazacyclopentadec-7-yl]phenyl]-6-oxoxanthen-2-yl]propanoic acid?
The canonical SMILES for 3-[7-(2-carboxyethyl)-4,5-dichloro-3-hydroxy-9-[3-methoxy-4-[13-(2-methoxy-4-methylphenyl)-1,4,10-trioxa-7,13-diazacyclopentadec-7-yl]phenyl]-6-oxoxanthen-2-yl]propanoic acid is COc1cc(C)ccc1N1CCOCCOCCN(c2ccc(-c3c4cc(CCC(=O)O)c(=O)c(Cl)c-4oc4c(Cl)c(O)c(CCC(=O)O)cc34)cc2OC)CCOCC1.
What is the InChIKey of 3-[7-(2-carboxyethyl)-4,5-dichloro-3-hydroxy-9-[3-methoxy-4-[13-(2-methoxy-4-methylphenyl)-1,4,10-trioxa-7,13-diazacyclopentadec-7-yl]phenyl]-6-oxoxanthen-2-yl]propanoic acid?
The InChIKey is JYELOOYEMUMSAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H48Cl2N2O12/c1-26-4-8-32(34(22-26)55-2)47-12-16-57-17-13-48(15-19-59-21-20-58-18-14-47)33-9-5-27(25-35(33)56-3)38-30-23-28(6-10-36(49)50)41(53)39(45)43(30)60-44-31(38)24-29(7-11-37(51)52)42(54)40(44)46/h4-5,8-9,22-25,53H,6-7,10-21H2,1-3H3,(H,49,50)(H,51,52).
What are the key properties of 3-[7-(2-carboxyethyl)-4,5-dichloro-3-hydroxy-9-[3-methoxy-4-[13-(2-methoxy-4-methylphenyl)-1,4,10-trioxa-7,13-diazacyclopentadec-7-yl]phenyl]-6-oxoxanthen-2-yl]propanoic acid?
3-[7-(2-carboxyethyl)-4,5-dichloro-3-hydroxy-9-[3-methoxy-4-[13-(2-methoxy-4-methylphenyl)-1,4,10-trioxa-7,13-diazacyclopentadec-7-yl]phenyl]-6-oxoxanthen-2-yl]propanoic acid has a molecular weight of 867.78 g/mol, XLogP of 7.31, 11 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-(2-carboxyethyl)-4,5-dichloro-3-hydroxy-9-[3-methoxy-4-[13-(2-methoxy-4-methylphenyl)-1,4,10-trioxa-7,13-diazacyclopentadec-7-yl]phenyl]-6-oxoxanthen-2-yl]propanoic acid is sourced from PubChem (CID 171935616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).