2-amino-5-methoxybenzoic acid;7-chloro-5,6-dihydronaphtho[1,2-b]quinoline-3,9-diol;7-chloro-9-methoxy-3-methyl-5,6-dihydrobenzo[c]acridine;6-methyl-3,4-dihydro-2H-naphthalen-1-one

C55H49Cl2N3O7 — CID 161039223

IUPAC2-amino-5-methoxybenzoic acid;7-chloro-5,6-dihydronaphtho[1,2-b]quinoline-3,9-diol;7-chloro-9-methoxy-3-methyl-5,6-dihydrobenzo[c]acridine;6-methyl-3,4-dihydro-2H-naphthalen-1-one
SMILESCOc1ccc(N)c(C(=O)O)c1.COc1ccc2nc3c(c(Cl)c2c1)CCc1cc(C)ccc1-3.Cc1ccc2c(c1)CCCC2=O.Oc1ccc2c(c1)CCc1c-2nc2ccc(O)cc2c1Cl
InChIInChI=1S/C19H16ClNO.C17H12ClNO2.C11H12O.C8H9NO3/c1-11-3-6-14-12(9-11)4-7-15-18(20)16-10-13(22-2)5-8-17(16)21-19(14)15;18-16-13-4-1-9-7-10(20)2-5-12(9)17(13)19-15-6-3-11(21)8-14(15)16;1-8-5-6-10-9(7-8)3-2-4-11(10)12;1-12-5-2-3-7(9)6(4-5)8(10)11/h3,5-6,8-10H,4,7H2,1-2H3;2-3,5-8,20-21H,1,4H2;5-7H,2-4H2,1H3;2-4H,9H2,1H3,(H,10,11)
InChIKeyUAQYABARGBWSDY-UHFFFAOYSA-N
MW934.92 g/mol
LogP12.53
Rot. Bonds3

About 2-amino-5-methoxybenzoic acid;7-chloro-5,6-dihydronaphtho[1,2-b]quinoline-3,9-diol;7-chloro-9-methoxy-3-methyl-5,6-dihydrobenzo[c]acridine;6-methyl-3,4-dihydro-2H-naphthalen-1-one

2-amino-5-methoxybenzoic acid;7-chloro-5,6-dihydronaphtho[1,2-b]quinoline-3,9-diol;7-chloro-9-methoxy-3-methyl-5,6-dihydrobenzo[c]acridine;6-methyl-3,4-dihydro-2H-naphthalen-1-one (PubChem CID 161039223) has the molecular formula C55H49Cl2N3O7 and a molecular weight of 934.92 g/mol. Its IUPAC name is 2-amino-5-methoxybenzoic acid;7-chloro-5,6-dihydronaphtho[1,2-b]quinoline-3,9-diol;7-chloro-9-methoxy-3-methyl-5,6-dihydrobenzo[c]acridine;6-methyl-3,4-dihydro-2H-naphthalen-1-one.

Molecular Properties

Compound Name2-amino-5-methoxybenzoic acid;7-chloro-5,6-dihydronaphtho[1,2-b]quinoline-3,9-diol;7-chloro-9-methoxy-3-methyl-5,6-dihydrobenzo[c]acridine;6-methyl-3,4-dihydro-2H-naphthalen-1-one
PubChem CID161039223
Molecular FormulaC55H49Cl2N3O7
Molecular Weight934.92 g/mol
Exact Mass933.29
IUPAC Name2-amino-5-methoxybenzoic acid;7-chloro-5,6-dihydronaphtho[1,2-b]quinoline-3,9-diol;7-chloro-9-methoxy-3-methyl-5,6-dihydrobenzo[c]acridine;6-methyl-3,4-dihydro-2H-naphthalen-1-one
SMILESCOc1ccc(N)c(C(=O)O)c1.COc1ccc2nc3c(c(Cl)c2c1)CCc1cc(C)ccc1-3.Cc1ccc2c(c1)CCCC2=O.Oc1ccc2c(c1)CCc1c-2nc2ccc(O)cc2c1Cl
InChIInChI=1S/C19H16ClNO.C17H12ClNO2.C11H12O.C8H9NO3/c1-11-3-6-14-12(9-11)4-7-15-18(20)16-10-13(22-2)5-8-17(16)21-19(14)15;18-16-13-4-1-9-7-10(20)2-5-12(9)17(13)19-15-6-3-11(21)8-14(15)16;1-8-5-6-10-9(7-8)3-2-4-11(10)12;1-12-5-2-3-7(9)6(4-5)8(10)11/h3,5-6,8-10H,4,7H2,1-2H3;2-3,5-8,20-21H,1,4H2;5-7H,2-4H2,1H3;2-4H,9H2,1H3,(H,10,11)
InChIKeyUAQYABARGBWSDY-UHFFFAOYSA-N
XLogP12.53
TPSA165.09 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500934.92
LogP ≤ 512.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-5-methoxybenzoic acid;7-chloro-5,6-dihydronaphtho[1,2-b]quinoline-3,9-diol;7-chloro-9-methoxy-3-methyl-5,6-dihydrobenzo[c]acridine;6-methyl-3,4-dihydro-2H-naphthalen-1-one?
The IUPAC name of 2-amino-5-methoxybenzoic acid;7-chloro-5,6-dihydronaphtho[1,2-b]quinoline-3,9-diol;7-chloro-9-methoxy-3-methyl-5,6-dihydrobenzo[c]acridine;6-methyl-3,4-dihydro-2H-naphthalen-1-one (CID 161039223) is 2-amino-5-methoxybenzoic acid;7-chloro-5,6-dihydronaphtho[1,2-b]quinoline-3,9-diol;7-chloro-9-methoxy-3-methyl-5,6-dihydrobenzo[c]acridine;6-methyl-3,4-dihydro-2H-naphthalen-1-one.
What is the SMILES notation for 2-amino-5-methoxybenzoic acid;7-chloro-5,6-dihydronaphtho[1,2-b]quinoline-3,9-diol;7-chloro-9-methoxy-3-methyl-5,6-dihydrobenzo[c]acridine;6-methyl-3,4-dihydro-2H-naphthalen-1-one?
The canonical SMILES for 2-amino-5-methoxybenzoic acid;7-chloro-5,6-dihydronaphtho[1,2-b]quinoline-3,9-diol;7-chloro-9-methoxy-3-methyl-5,6-dihydrobenzo[c]acridine;6-methyl-3,4-dihydro-2H-naphthalen-1-one is COc1ccc(N)c(C(=O)O)c1.COc1ccc2nc3c(c(Cl)c2c1)CCc1cc(C)ccc1-3.Cc1ccc2c(c1)CCCC2=O.Oc1ccc2c(c1)CCc1c-2nc2ccc(O)cc2c1Cl.
What is the InChIKey of 2-amino-5-methoxybenzoic acid;7-chloro-5,6-dihydronaphtho[1,2-b]quinoline-3,9-diol;7-chloro-9-methoxy-3-methyl-5,6-dihydrobenzo[c]acridine;6-methyl-3,4-dihydro-2H-naphthalen-1-one?
The InChIKey is UAQYABARGBWSDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClNO.C17H12ClNO2.C11H12O.C8H9NO3/c1-11-3-6-14-12(9-11)4-7-15-18(20)16-10-13(22-2)5-8-17(16)21-19(14)15;18-16-13-4-1-9-7-10(20)2-5-12(9)17(13)19-15-6-3-11(21)8-14(15)16;1-8-5-6-10-9(7-8)3-2-4-11(10)12;1-12-5-2-3-7(9)6(4-5)8(10)11/h3,5-6,8-10H,4,7H2,1-2H3;2-3,5-8,20-21H,1,4H2;5-7H,2-4H2,1H3;2-4H,9H2,1H3,(H,10,11).
What are the key properties of 2-amino-5-methoxybenzoic acid;7-chloro-5,6-dihydronaphtho[1,2-b]quinoline-3,9-diol;7-chloro-9-methoxy-3-methyl-5,6-dihydrobenzo[c]acridine;6-methyl-3,4-dihydro-2H-naphthalen-1-one?
2-amino-5-methoxybenzoic acid;7-chloro-5,6-dihydronaphtho[1,2-b]quinoline-3,9-diol;7-chloro-9-methoxy-3-methyl-5,6-dihydrobenzo[c]acridine;6-methyl-3,4-dihydro-2H-naphthalen-1-one has a molecular weight of 934.92 g/mol, XLogP of 12.53, 3 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-methoxybenzoic acid;7-chloro-5,6-dihydronaphtho[1,2-b]quinoline-3,9-diol;7-chloro-9-methoxy-3-methyl-5,6-dihydrobenzo[c]acridine;6-methyl-3,4-dihydro-2H-naphthalen-1-one is sourced from PubChem (CID 161039223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).