4-[(3-carboxy-2-hydroxynaphthalen-1-yl)methyl]-3-hydroxynaphthalene-2-carboxylic acid;bis((5R)-7-chloro-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine)

C45H44Cl2N2O6 — CID 56925143

IUPAC4-[(3-carboxy-2-hydroxynaphthalen-1-yl)methyl]-3-hydroxynaphthalene-2-carboxylic acid;bis((5R)-7-chloro-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine)
SMILESC[C@H]1CNCCc2ccc(Cl)cc21.C[C@H]1CNCCc2ccc(Cl)cc21.O=C(O)c1cc2ccccc2c(Cc2c(O)c(C(=O)O)cc3ccccc23)c1O
InChIInChI=1S/C23H16O6.2C11H14ClN/c24-20-16(14-7-3-1-5-12(14)9-18(20)22(26)27)11-17-15-8-4-2-6-13(15)10-19(21(17)25)23(28)29;2*1-8-7-13-5-4-9-2-3-10(12)6-11(8)9/h1-10,24-25H,11H2,(H,26,27)(H,28,29);2*2-3,6,8,13H,4-5,7H2,1H3/t;2*8-/m.00/s1
InChIKeyUWBLUAKHXBNTDU-KCGLCJPPSA-N
MW779.76 g/mol
LogP9.57
Rot. Bonds4

About 4-[(3-carboxy-2-hydroxynaphthalen-1-yl)methyl]-3-hydroxynaphthalene-2-carboxylic acid;bis((5R)-7-chloro-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine)

4-[(3-carboxy-2-hydroxynaphthalen-1-yl)methyl]-3-hydroxynaphthalene-2-carboxylic acid;bis((5R)-7-chloro-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine) (PubChem CID 56925143) has the molecular formula C45H44Cl2N2O6 and a molecular weight of 779.76 g/mol. Its IUPAC name is 4-[(3-carboxy-2-hydroxynaphthalen-1-yl)methyl]-3-hydroxynaphthalene-2-carboxylic acid;bis((5R)-7-chloro-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine).

Molecular Properties

Compound Name4-[(3-carboxy-2-hydroxynaphthalen-1-yl)methyl]-3-hydroxynaphthalene-2-carboxylic acid;bis((5R)-7-chloro-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine)
PubChem CID56925143
Molecular FormulaC45H44Cl2N2O6
Molecular Weight779.76 g/mol
Exact Mass778.26
IUPAC Name4-[(3-carboxy-2-hydroxynaphthalen-1-yl)methyl]-3-hydroxynaphthalene-2-carboxylic acid;bis((5R)-7-chloro-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine)
SMILESC[C@H]1CNCCc2ccc(Cl)cc21.C[C@H]1CNCCc2ccc(Cl)cc21.O=C(O)c1cc2ccccc2c(Cc2c(O)c(C(=O)O)cc3ccccc23)c1O
InChIInChI=1S/C23H16O6.2C11H14ClN/c24-20-16(14-7-3-1-5-12(14)9-18(20)22(26)27)11-17-15-8-4-2-6-13(15)10-19(21(17)25)23(28)29;2*1-8-7-13-5-4-9-2-3-10(12)6-11(8)9/h1-10,24-25H,11H2,(H,26,27)(H,28,29);2*2-3,6,8,13H,4-5,7H2,1H3/t;2*8-/m.00/s1
InChIKeyUWBLUAKHXBNTDU-KCGLCJPPSA-N
XLogP9.57
TPSA139.12 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500779.76
LogP ≤ 59.57
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-carboxy-2-hydroxynaphthalen-1-yl)methyl]-3-hydroxynaphthalene-2-carboxylic acid;bis((5R)-7-chloro-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine)?
The IUPAC name of 4-[(3-carboxy-2-hydroxynaphthalen-1-yl)methyl]-3-hydroxynaphthalene-2-carboxylic acid;bis((5R)-7-chloro-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine) (CID 56925143) is 4-[(3-carboxy-2-hydroxynaphthalen-1-yl)methyl]-3-hydroxynaphthalene-2-carboxylic acid;bis((5R)-7-chloro-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine).
What is the SMILES notation for 4-[(3-carboxy-2-hydroxynaphthalen-1-yl)methyl]-3-hydroxynaphthalene-2-carboxylic acid;bis((5R)-7-chloro-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine)?
The canonical SMILES for 4-[(3-carboxy-2-hydroxynaphthalen-1-yl)methyl]-3-hydroxynaphthalene-2-carboxylic acid;bis((5R)-7-chloro-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine) is C[C@H]1CNCCc2ccc(Cl)cc21.C[C@H]1CNCCc2ccc(Cl)cc21.O=C(O)c1cc2ccccc2c(Cc2c(O)c(C(=O)O)cc3ccccc23)c1O.
What is the InChIKey of 4-[(3-carboxy-2-hydroxynaphthalen-1-yl)methyl]-3-hydroxynaphthalene-2-carboxylic acid;bis((5R)-7-chloro-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine)?
The InChIKey is UWBLUAKHXBNTDU-KCGLCJPPSA-N. The full InChI is InChI=1S/C23H16O6.2C11H14ClN/c24-20-16(14-7-3-1-5-12(14)9-18(20)22(26)27)11-17-15-8-4-2-6-13(15)10-19(21(17)25)23(28)29;2*1-8-7-13-5-4-9-2-3-10(12)6-11(8)9/h1-10,24-25H,11H2,(H,26,27)(H,28,29);2*2-3,6,8,13H,4-5,7H2,1H3/t;2*8-/m.00/s1.
What are the key properties of 4-[(3-carboxy-2-hydroxynaphthalen-1-yl)methyl]-3-hydroxynaphthalene-2-carboxylic acid;bis((5R)-7-chloro-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine)?
4-[(3-carboxy-2-hydroxynaphthalen-1-yl)methyl]-3-hydroxynaphthalene-2-carboxylic acid;bis((5R)-7-chloro-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine) has a molecular weight of 779.76 g/mol, XLogP of 9.57, 4 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-carboxy-2-hydroxynaphthalen-1-yl)methyl]-3-hydroxynaphthalene-2-carboxylic acid;bis((5R)-7-chloro-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine) is sourced from PubChem (CID 56925143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).