2-[2-chloro-3,6-dihydroxy-5-[(quinolin-8-ylamino)methyl]-9H-xanthen-9-yl]benzoic acid

C30H21ClN2O5 — CID 91088963

IUPAC2-[2-chloro-3,6-dihydroxy-5-[(quinolin-8-ylamino)methyl]-9H-xanthen-9-yl]benzoic acid
SMILESO=C(O)c1ccccc1C1c2cc(Cl)c(O)cc2Oc2c1ccc(O)c2CNc1cccc2cccnc12
InChIInChI=1S/C30H21ClN2O5/c31-22-13-20-26(14-25(22)35)38-29-19(27(20)17-7-1-2-8-18(17)30(36)37)10-11-24(34)21(29)15-33-23-9-3-5-16-6-4-12-32-28(16)23/h1-14,27,33-35H,15H2,(H,36,37)
InChIKeyDBNZGRXBVPKOGE-UHFFFAOYSA-N
MW524.96 g/mol
LogP6.90
Rot. Bonds5

About 2-[2-chloro-3,6-dihydroxy-5-[(quinolin-8-ylamino)methyl]-9H-xanthen-9-yl]benzoic acid

2-[2-chloro-3,6-dihydroxy-5-[(quinolin-8-ylamino)methyl]-9H-xanthen-9-yl]benzoic acid (PubChem CID 91088963) has the molecular formula C30H21ClN2O5 and a molecular weight of 524.96 g/mol. Its IUPAC name is 2-[2-chloro-3,6-dihydroxy-5-[(quinolin-8-ylamino)methyl]-9H-xanthen-9-yl]benzoic acid.

Molecular Properties

Compound Name2-[2-chloro-3,6-dihydroxy-5-[(quinolin-8-ylamino)methyl]-9H-xanthen-9-yl]benzoic acid
PubChem CID91088963
Molecular FormulaC30H21ClN2O5
Molecular Weight524.96 g/mol
Exact Mass524.11
IUPAC Name2-[2-chloro-3,6-dihydroxy-5-[(quinolin-8-ylamino)methyl]-9H-xanthen-9-yl]benzoic acid
SMILESO=C(O)c1ccccc1C1c2cc(Cl)c(O)cc2Oc2c1ccc(O)c2CNc1cccc2cccnc12
InChIInChI=1S/C30H21ClN2O5/c31-22-13-20-26(14-25(22)35)38-29-19(27(20)17-7-1-2-8-18(17)30(36)37)10-11-24(34)21(29)15-33-23-9-3-5-16-6-4-12-32-28(16)23/h1-14,27,33-35H,15H2,(H,36,37)
InChIKeyDBNZGRXBVPKOGE-UHFFFAOYSA-N
XLogP6.90
TPSA111.91 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.96
LogP ≤ 56.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-3,6-dihydroxy-5-[(quinolin-8-ylamino)methyl]-9H-xanthen-9-yl]benzoic acid?
The IUPAC name of 2-[2-chloro-3,6-dihydroxy-5-[(quinolin-8-ylamino)methyl]-9H-xanthen-9-yl]benzoic acid (CID 91088963) is 2-[2-chloro-3,6-dihydroxy-5-[(quinolin-8-ylamino)methyl]-9H-xanthen-9-yl]benzoic acid.
What is the SMILES notation for 2-[2-chloro-3,6-dihydroxy-5-[(quinolin-8-ylamino)methyl]-9H-xanthen-9-yl]benzoic acid?
The canonical SMILES for 2-[2-chloro-3,6-dihydroxy-5-[(quinolin-8-ylamino)methyl]-9H-xanthen-9-yl]benzoic acid is O=C(O)c1ccccc1C1c2cc(Cl)c(O)cc2Oc2c1ccc(O)c2CNc1cccc2cccnc12.
What is the InChIKey of 2-[2-chloro-3,6-dihydroxy-5-[(quinolin-8-ylamino)methyl]-9H-xanthen-9-yl]benzoic acid?
The InChIKey is DBNZGRXBVPKOGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H21ClN2O5/c31-22-13-20-26(14-25(22)35)38-29-19(27(20)17-7-1-2-8-18(17)30(36)37)10-11-24(34)21(29)15-33-23-9-3-5-16-6-4-12-32-28(16)23/h1-14,27,33-35H,15H2,(H,36,37).
What are the key properties of 2-[2-chloro-3,6-dihydroxy-5-[(quinolin-8-ylamino)methyl]-9H-xanthen-9-yl]benzoic acid?
2-[2-chloro-3,6-dihydroxy-5-[(quinolin-8-ylamino)methyl]-9H-xanthen-9-yl]benzoic acid has a molecular weight of 524.96 g/mol, XLogP of 6.90, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-3,6-dihydroxy-5-[(quinolin-8-ylamino)methyl]-9H-xanthen-9-yl]benzoic acid is sourced from PubChem (CID 91088963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).