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

C30H29Cl2NO5 — CID 126071002

IUPAC3-[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
SMILESCc1ccc(COc2c(Cl)cc(C3C4=C(CCCC4=O)N(CCC(=O)O)C4=C3C(=O)CCC4)cc2Cl)cc1
InChIInChI=1S/C30H29Cl2NO5/c1-17-8-10-18(11-9-17)16-38-30-20(31)14-19(15-21(30)32)27-28-22(4-2-6-24(28)34)33(13-12-26(36)37)23-5-3-7-25(35)29(23)27/h8-11,14-15,27H,2-7,12-13,16H2,1H3,(H,36,37)
InChIKeyIEKPPEWGRWPVRD-UHFFFAOYSA-N
MW554.47 g/mol
LogP6.77
Rot. Bonds7

About 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

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 (PubChem CID 126071002) has the molecular formula C30H29Cl2NO5 and a molecular weight of 554.47 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[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
PubChem CID126071002
Molecular FormulaC30H29Cl2NO5
Molecular Weight554.47 g/mol
Exact Mass553.14
IUPAC Name3-[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
SMILESCc1ccc(COc2c(Cl)cc(C3C4=C(CCCC4=O)N(CCC(=O)O)C4=C3C(=O)CCC4)cc2Cl)cc1
InChIInChI=1S/C30H29Cl2NO5/c1-17-8-10-18(11-9-17)16-38-30-20(31)14-19(15-21(30)32)27-28-22(4-2-6-24(28)34)33(13-12-26(36)37)23-5-3-7-25(35)29(23)27/h8-11,14-15,27H,2-7,12-13,16H2,1H3,(H,36,37)
InChIKeyIEKPPEWGRWPVRD-UHFFFAOYSA-N
XLogP6.77
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.47
LogP ≤ 56.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

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-(3,5-dichloro-4-methoxyphenyl)-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-10-yl]propanoic acid
CID 126081411
2-[9-[4-[(4-bromophenyl)methoxy]-3,5-dichlorophenyl]-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-10-yl]acetic acid
CID 126052239
3-[9-[3-chloro-4-[(3-chlorophenyl)methoxy]-5-ethoxyphenyl]-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-10-yl]propanoic acid
CID 126080692
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-[3,5-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-[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
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
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
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-4-[(3-chlorophenyl)methoxy]phenyl]-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-10-yl]propanoic acid
CID 126073997

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc(COc2c(Cl)cc(C3C4=C(CCCC4=O)N(CCC(=O)O)C4=C3C(=O)CCC4)cc2Cl)cc1.
What is the InChIKey of 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?
The InChIKey is IEKPPEWGRWPVRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29Cl2NO5/c1-17-8-10-18(11-9-17)16-38-30-20(31)14-19(15-21(30)32)27-28-22(4-2-6-24(28)34)33(13-12-26(36)37)23-5-3-7-25(35)29(23)27/h8-11,14-15,27H,2-7,12-13,16H2,1H3,(H,36,37).
What are the key properties of 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?
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 has a molecular weight of 554.47 g/mol, XLogP of 6.77, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 126071002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).