7-[16-(3-carboxy-6-methoxy-2-oxochromen-7-yl)-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]-6-methoxy-2-oxochromene-3-carboxylic acid

C34H38N2O14 — CID 10259154

IUPAC7-[16-(3-carboxy-6-methoxy-2-oxochromen-7-yl)-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]-6-methoxy-2-oxochromene-3-carboxylic acid
SMILESCOc1cc2cc(C(=O)O)c(=O)oc2cc1N1CCOCCOCCN(c2cc3oc(=O)c(C(=O)O)cc3cc2OC)CCOCCOCC1
InChIInChI=1S/C34H38N2O14/c1-43-29-17-21-15-23(31(37)38)33(41)49-27(21)19-25(29)35-3-7-45-11-13-47-9-5-36(6-10-48-14-12-46-8-4-35)26-20-28-22(18-30(26)44-2)16-24(32(39)40)34(42)50-28/h15-20H,3-14H2,1-2H3,(H,37,38)(H,39,40)
InChIKeyWKLYEOZLPBWKJX-UHFFFAOYSA-N
MW698.68 g/mol
LogP2.71
Rot. Bonds6

About 7-[16-(3-carboxy-6-methoxy-2-oxochromen-7-yl)-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]-6-methoxy-2-oxochromene-3-carboxylic acid

7-[16-(3-carboxy-6-methoxy-2-oxochromen-7-yl)-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]-6-methoxy-2-oxochromene-3-carboxylic acid (PubChem CID 10259154) has the molecular formula C34H38N2O14 and a molecular weight of 698.68 g/mol. Its IUPAC name is 7-[16-(3-carboxy-6-methoxy-2-oxochromen-7-yl)-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]-6-methoxy-2-oxochromene-3-carboxylic acid.

Molecular Properties

Compound Name7-[16-(3-carboxy-6-methoxy-2-oxochromen-7-yl)-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]-6-methoxy-2-oxochromene-3-carboxylic acid
PubChem CID10259154
Molecular FormulaC34H38N2O14
Molecular Weight698.68 g/mol
Exact Mass698.23
IUPAC Name7-[16-(3-carboxy-6-methoxy-2-oxochromen-7-yl)-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]-6-methoxy-2-oxochromene-3-carboxylic acid
SMILESCOc1cc2cc(C(=O)O)c(=O)oc2cc1N1CCOCCOCCN(c2cc3oc(=O)c(C(=O)O)cc3cc2OC)CCOCCOCC1
InChIInChI=1S/C34H38N2O14/c1-43-29-17-21-15-23(31(37)38)33(41)49-27(21)19-25(29)35-3-7-45-11-13-47-9-5-36(6-10-48-14-12-46-8-4-35)26-20-28-22(18-30(26)44-2)16-24(32(39)40)34(42)50-28/h15-20H,3-14H2,1-2H3,(H,37,38)(H,39,40)
InChIKeyWKLYEOZLPBWKJX-UHFFFAOYSA-N
XLogP2.71
TPSA196.88 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.68
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 7-[16-(3-carboxy-6-methoxy-2-oxochromen-7-yl)-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]-6-methoxy-2-oxochromene-3-carboxylic acid with MolForge

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Related Compounds

dimethyl 6,21-dioxo-5,12,15,22,29,32,37,40-octaoxa-1,26-diazahexacyclo[24.8.8.02,11.04,9.016,25.018,23]dotetraconta-2(11),3,7,9,16(25),17,19,23-octaene-7,20-dicarboxylate
CID 10055688
7-bromo-6-methoxy-2-oxochromene-3-carboxylic acid
CID 166609230
7-morpholin-4-yl-2-oxochromene-3-carboxylic acid
CID 3469110
7-[benzyl(methyl)amino]-6-methoxy-2-oxochromene-3-carboxylic acid
CID 121297951
6-hexyl-7-methoxy-2-oxochromene-3-carboxylic acid
CID 23085549
N-(2,5-diethoxy-4-morpholin-4-ylphenyl)-8-methoxy-2-oxochromene-3-carboxamide
CID 4614512
(E)-3-(2,5-dimethoxy-4-morpholin-4-ylphenyl)prop-2-enamide
CID 170877800
6-chloro-7-(2-methylpropoxy)-2-oxochromene-3-carboxylic acid
CID 102543476
6-chloro-7-ethoxy-2-oxochromene-3-carboxylic acid
CID 102543472
2-oxobenzo[g]chromene-3-carboxylic acid
CID 11345462
6-bromo-3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]chromen-2-one
CID 1043849
2-(5-chloro-2-methoxy-4-morpholin-4-ylphenyl)acetic acid
CID 54251602

Frequently Asked Questions

What is the IUPAC name of 7-[16-(3-carboxy-6-methoxy-2-oxochromen-7-yl)-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]-6-methoxy-2-oxochromene-3-carboxylic acid?
The IUPAC name of 7-[16-(3-carboxy-6-methoxy-2-oxochromen-7-yl)-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]-6-methoxy-2-oxochromene-3-carboxylic acid (CID 10259154) is 7-[16-(3-carboxy-6-methoxy-2-oxochromen-7-yl)-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]-6-methoxy-2-oxochromene-3-carboxylic acid.
What is the SMILES notation for 7-[16-(3-carboxy-6-methoxy-2-oxochromen-7-yl)-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]-6-methoxy-2-oxochromene-3-carboxylic acid?
The canonical SMILES for 7-[16-(3-carboxy-6-methoxy-2-oxochromen-7-yl)-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]-6-methoxy-2-oxochromene-3-carboxylic acid is COc1cc2cc(C(=O)O)c(=O)oc2cc1N1CCOCCOCCN(c2cc3oc(=O)c(C(=O)O)cc3cc2OC)CCOCCOCC1.
What is the InChIKey of 7-[16-(3-carboxy-6-methoxy-2-oxochromen-7-yl)-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]-6-methoxy-2-oxochromene-3-carboxylic acid?
The InChIKey is WKLYEOZLPBWKJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38N2O14/c1-43-29-17-21-15-23(31(37)38)33(41)49-27(21)19-25(29)35-3-7-45-11-13-47-9-5-36(6-10-48-14-12-46-8-4-35)26-20-28-22(18-30(26)44-2)16-24(32(39)40)34(42)50-28/h15-20H,3-14H2,1-2H3,(H,37,38)(H,39,40).
What are the key properties of 7-[16-(3-carboxy-6-methoxy-2-oxochromen-7-yl)-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]-6-methoxy-2-oxochromene-3-carboxylic acid?
7-[16-(3-carboxy-6-methoxy-2-oxochromen-7-yl)-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]-6-methoxy-2-oxochromene-3-carboxylic acid has a molecular weight of 698.68 g/mol, XLogP of 2.71, 6 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[16-(3-carboxy-6-methoxy-2-oxochromen-7-yl)-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]-6-methoxy-2-oxochromene-3-carboxylic acid is sourced from PubChem (CID 10259154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).