3-[9-[2-[(4-methylphenyl)methoxy]naphthalen-1-yl]-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-10-yl]propanoic acid

C34H33NO5 — CID 126076749

IUPAC3-[9-[2-[(4-methylphenyl)methoxy]naphthalen-1-yl]-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-10-yl]propanoic acid
SMILESCc1ccc(COc2ccc3ccccc3c2C2C3=C(CCCC3=O)N(CCC(=O)O)C3=C2C(=O)CCC3)cc1
InChIInChI=1S/C34H33NO5/c1-21-12-14-22(15-13-21)20-40-29-17-16-23-6-2-3-7-24(23)31(29)34-32-25(8-4-10-27(32)36)35(19-18-30(38)39)26-9-5-11-28(37)33(26)34/h2-3,6-7,12-17,34H,4-5,8-11,18-20H2,1H3,(H,38,39)
InChIKeyYXYVJQKRBCFMTM-UHFFFAOYSA-N
MW535.64 g/mol
LogP6.62
Rot. Bonds7

About 3-[9-[2-[(4-methylphenyl)methoxy]naphthalen-1-yl]-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-10-yl]propanoic acid

3-[9-[2-[(4-methylphenyl)methoxy]naphthalen-1-yl]-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-10-yl]propanoic acid (PubChem CID 126076749) has the molecular formula C34H33NO5 and a molecular weight of 535.64 g/mol. Its IUPAC name is 3-[9-[2-[(4-methylphenyl)methoxy]naphthalen-1-yl]-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-10-yl]propanoic acid.

Molecular Properties

Compound Name3-[9-[2-[(4-methylphenyl)methoxy]naphthalen-1-yl]-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-10-yl]propanoic acid
PubChem CID126076749
Molecular FormulaC34H33NO5
Molecular Weight535.64 g/mol
Exact Mass535.24
IUPAC Name3-[9-[2-[(4-methylphenyl)methoxy]naphthalen-1-yl]-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-10-yl]propanoic acid
SMILESCc1ccc(COc2ccc3ccccc3c2C2C3=C(CCCC3=O)N(CCC(=O)O)C3=C2C(=O)CCC3)cc1
InChIInChI=1S/C34H33NO5/c1-21-12-14-22(15-13-21)20-40-29-17-16-23-6-2-3-7-24(23)31(29)34-32-25(8-4-10-27(32)36)35(19-18-30(38)39)26-9-5-11-28(37)33(26)34/h2-3,6-7,12-17,34H,4-5,8-11,18-20H2,1H3,(H,38,39)
InChIKeyYXYVJQKRBCFMTM-UHFFFAOYSA-N
XLogP6.62
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.64
LogP ≤ 56.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[9-[2-[(4-methylphenyl)methoxy]naphthalen-1-yl]-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-10-yl]propanoic acid with MolForge

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Related Compounds

3-[9-[2-[(2-fluorophenyl)methoxy]naphthalen-1-yl]-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-10-yl]propanoic acid
CID 126069270
3-[9-[3,5-dichloro-4-[(4-methylphenyl)methoxy]phenyl]-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-10-yl]propanoic acid
CID 126071002
3-[9-[2-[(4-fluorophenyl)methoxy]phenyl]-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-10-yl]propanoic acid
CID 126080728
3-[9-[3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-10-yl]propanoic acid
CID 126073397
3-[9-[4-[(4-bromophenyl)methoxy]-3-chlorophenyl]-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-10-yl]propanoic acid
CID 126078034
3-[9-(3-ethoxy-5-iodo-4-phenylmethoxyphenyl)-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-10-yl]propanoic acid
CID 126073543
3-[9-[4-[(4-fluorophenyl)methoxy]phenyl]-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-10-yl]propanoic acid
CID 126075981
3-[9-[3-[(4-fluorophenyl)methoxy]phenyl]-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-10-yl]propanoic acid
CID 126076114
3-[9-[3,5-dichloro-2-[(4-fluorophenyl)methoxy]phenyl]-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-10-yl]propanoic acid
CID 126075467
3-[9-[5-chloro-2-[(2-chlorophenyl)methoxy]phenyl]-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-10-yl]propanoic acid
CID 126072298
2-[9-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-10-yl]acetate
CID 6958996
2-[9-[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-10-yl]acetic acid
CID 4764429

Frequently Asked Questions

What is the IUPAC name of 3-[9-[2-[(4-methylphenyl)methoxy]naphthalen-1-yl]-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-10-yl]propanoic acid?
The IUPAC name of 3-[9-[2-[(4-methylphenyl)methoxy]naphthalen-1-yl]-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-10-yl]propanoic acid (CID 126076749) is 3-[9-[2-[(4-methylphenyl)methoxy]naphthalen-1-yl]-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-10-yl]propanoic acid.
What is the SMILES notation for 3-[9-[2-[(4-methylphenyl)methoxy]naphthalen-1-yl]-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-10-yl]propanoic acid?
The canonical SMILES for 3-[9-[2-[(4-methylphenyl)methoxy]naphthalen-1-yl]-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-10-yl]propanoic acid is Cc1ccc(COc2ccc3ccccc3c2C2C3=C(CCCC3=O)N(CCC(=O)O)C3=C2C(=O)CCC3)cc1.
What is the InChIKey of 3-[9-[2-[(4-methylphenyl)methoxy]naphthalen-1-yl]-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-10-yl]propanoic acid?
The InChIKey is YXYVJQKRBCFMTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33NO5/c1-21-12-14-22(15-13-21)20-40-29-17-16-23-6-2-3-7-24(23)31(29)34-32-25(8-4-10-27(32)36)35(19-18-30(38)39)26-9-5-11-28(37)33(26)34/h2-3,6-7,12-17,34H,4-5,8-11,18-20H2,1H3,(H,38,39).
What are the key properties of 3-[9-[2-[(4-methylphenyl)methoxy]naphthalen-1-yl]-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-10-yl]propanoic acid?
3-[9-[2-[(4-methylphenyl)methoxy]naphthalen-1-yl]-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-10-yl]propanoic acid has a molecular weight of 535.64 g/mol, XLogP of 6.62, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[9-[2-[(4-methylphenyl)methoxy]naphthalen-1-yl]-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-10-yl]propanoic acid is sourced from PubChem (CID 126076749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).