2-[6-amino-2-chloro-3-oxo-5-[(quinolin-8-ylamino)methyl]xanthen-9-yl]-4-methylbenzoic acid

C31H22ClN3O4 — CID 58391953

IUPAC2-[6-amino-2-chloro-3-oxo-5-[(quinolin-8-ylamino)methyl]xanthen-9-yl]-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)c(-c2c3cc(Cl)c(=O)cc-3oc3c(CNc4cccc5cccnc45)c(N)ccc23)c1
InChIInChI=1S/C31H22ClN3O4/c1-16-7-8-18(31(37)38)20(12-16)28-19-9-10-24(33)22(30(19)39-27-14-26(36)23(32)13-21(27)28)15-35-25-6-2-4-17-5-3-11-34-29(17)25/h2-14,35H,15,33H2,1H3,(H,37,38)
InChIKeyGTBXSIVODKCTES-UHFFFAOYSA-N
MW535.99 g/mol
LogP6.97
Rot. Bonds5

About 2-[6-amino-2-chloro-3-oxo-5-[(quinolin-8-ylamino)methyl]xanthen-9-yl]-4-methylbenzoic acid

2-[6-amino-2-chloro-3-oxo-5-[(quinolin-8-ylamino)methyl]xanthen-9-yl]-4-methylbenzoic acid (PubChem CID 58391953) has the molecular formula C31H22ClN3O4 and a molecular weight of 535.99 g/mol. Its IUPAC name is 2-[6-amino-2-chloro-3-oxo-5-[(quinolin-8-ylamino)methyl]xanthen-9-yl]-4-methylbenzoic acid.

Molecular Properties

Compound Name2-[6-amino-2-chloro-3-oxo-5-[(quinolin-8-ylamino)methyl]xanthen-9-yl]-4-methylbenzoic acid
PubChem CID58391953
Molecular FormulaC31H22ClN3O4
Molecular Weight535.99 g/mol
Exact Mass535.13
IUPAC Name2-[6-amino-2-chloro-3-oxo-5-[(quinolin-8-ylamino)methyl]xanthen-9-yl]-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)c(-c2c3cc(Cl)c(=O)cc-3oc3c(CNc4cccc5cccnc45)c(N)ccc23)c1
InChIInChI=1S/C31H22ClN3O4/c1-16-7-8-18(31(37)38)20(12-16)28-19-9-10-24(33)22(30(19)39-27-14-26(36)23(32)13-21(27)28)15-35-25-6-2-4-17-5-3-11-34-29(17)25/h2-14,35H,15,33H2,1H3,(H,37,38)
InChIKeyGTBXSIVODKCTES-UHFFFAOYSA-N
XLogP6.97
TPSA118.45 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.99
LogP ≤ 56.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[6-amino-2-chloro-3-oxo-5-[(quinolin-8-ylamino)methyl]xanthen-9-yl]-4-methylbenzoic acid?
The IUPAC name of 2-[6-amino-2-chloro-3-oxo-5-[(quinolin-8-ylamino)methyl]xanthen-9-yl]-4-methylbenzoic acid (CID 58391953) is 2-[6-amino-2-chloro-3-oxo-5-[(quinolin-8-ylamino)methyl]xanthen-9-yl]-4-methylbenzoic acid.
What is the SMILES notation for 2-[6-amino-2-chloro-3-oxo-5-[(quinolin-8-ylamino)methyl]xanthen-9-yl]-4-methylbenzoic acid?
The canonical SMILES for 2-[6-amino-2-chloro-3-oxo-5-[(quinolin-8-ylamino)methyl]xanthen-9-yl]-4-methylbenzoic acid is Cc1ccc(C(=O)O)c(-c2c3cc(Cl)c(=O)cc-3oc3c(CNc4cccc5cccnc45)c(N)ccc23)c1.
What is the InChIKey of 2-[6-amino-2-chloro-3-oxo-5-[(quinolin-8-ylamino)methyl]xanthen-9-yl]-4-methylbenzoic acid?
The InChIKey is GTBXSIVODKCTES-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H22ClN3O4/c1-16-7-8-18(31(37)38)20(12-16)28-19-9-10-24(33)22(30(19)39-27-14-26(36)23(32)13-21(27)28)15-35-25-6-2-4-17-5-3-11-34-29(17)25/h2-14,35H,15,33H2,1H3,(H,37,38).
What are the key properties of 2-[6-amino-2-chloro-3-oxo-5-[(quinolin-8-ylamino)methyl]xanthen-9-yl]-4-methylbenzoic acid?
2-[6-amino-2-chloro-3-oxo-5-[(quinolin-8-ylamino)methyl]xanthen-9-yl]-4-methylbenzoic acid has a molecular weight of 535.99 g/mol, XLogP of 6.97, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-amino-2-chloro-3-oxo-5-[(quinolin-8-ylamino)methyl]xanthen-9-yl]-4-methylbenzoic acid is sourced from PubChem (CID 58391953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).