2-[9-[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-10-yl]acetic acid

C30H28Cl3NO6 — CID 4764472

IUPAC2-[9-[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-10-yl]acetic acid
SMILESCCOc1cc(C2C3=C(CCCC3=O)N(CC(=O)O)C3=C2C(=O)CCC3)cc(Cl)c1OCc1ccc(Cl)cc1Cl
InChIInChI=1S/C30H28Cl3NO6/c1-2-39-25-12-17(11-20(33)30(25)40-15-16-9-10-18(31)13-19(16)32)27-28-21(5-3-7-23(28)35)34(14-26(37)38)22-6-4-8-24(36)29(22)27/h9-13,27H,2-8,14-15H2,1H3,(H,37,38)
InChIKeyVUZIEUNLPGDDBM-UHFFFAOYSA-N
MW604.91 g/mol
LogP7.12
Rot. Bonds8

About 2-[9-[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-10-yl]acetic acid

2-[9-[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-10-yl]acetic acid (PubChem CID 4764472) has the molecular formula C30H28Cl3NO6 and a molecular weight of 604.91 g/mol. Its IUPAC name is 2-[9-[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-10-yl]acetic acid.

Molecular Properties

Compound Name2-[9-[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-10-yl]acetic acid
PubChem CID4764472
Molecular FormulaC30H28Cl3NO6
Molecular Weight604.91 g/mol
Exact Mass603.10
IUPAC Name2-[9-[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-10-yl]acetic acid
SMILESCCOc1cc(C2C3=C(CCCC3=O)N(CC(=O)O)C3=C2C(=O)CCC3)cc(Cl)c1OCc1ccc(Cl)cc1Cl
InChIInChI=1S/C30H28Cl3NO6/c1-2-39-25-12-17(11-20(33)30(25)40-15-16-9-10-18(31)13-19(16)32)27-28-21(5-3-7-23(28)35)34(14-26(37)38)22-6-4-8-24(36)29(22)27/h9-13,27H,2-8,14-15H2,1H3,(H,37,38)
InChIKeyVUZIEUNLPGDDBM-UHFFFAOYSA-N
XLogP7.12
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.91
LogP ≤ 57.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[9-[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-10-yl]acetic acid with MolForge

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Related Compounds

2-[9-[3,5-dibromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-10-yl]acetic acid
CID 126053618
2-[9-[4-[(2-chlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-10-yl]acetic acid
CID 126075271
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
2-[9-(3-chloro-4-ethoxyphenyl)-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-10-yl]acetic acid
CID 4764417
2-[9-[4-[(3-chlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-10-yl]acetic acid
CID 126079678
2-[9-[3-chloro-5-ethoxy-4-(4-methylphenyl)sulfonyloxyphenyl]-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-10-yl]acetic acid
CID 126075915
2-[9-[3-ethoxy-5-iodo-4-(naphthalen-1-ylmethoxy)phenyl]-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-10-yl]acetic acid
CID 4764488
2-[9-(3,5-dichloro-2-ethoxyphenyl)-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-10-yl]acetic acid
CID 126047851
2-[9-[3-ethoxy-4-(naphthalen-1-ylmethoxy)-5-prop-2-enylphenyl]-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-10-yl]acetic acid
CID 126078610
3-[9-[4-[(2-chlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-10-yl]propanoic acid
CID 126074735
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
2-[9-[4-[(4-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-10-yl]acetic acid
CID 4764447

Frequently Asked Questions

What is the IUPAC name of 2-[9-[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-10-yl]acetic acid?
The IUPAC name of 2-[9-[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-10-yl]acetic acid (CID 4764472) is 2-[9-[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-10-yl]acetic acid.
What is the SMILES notation for 2-[9-[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-10-yl]acetic acid?
The canonical SMILES for 2-[9-[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-10-yl]acetic acid is CCOc1cc(C2C3=C(CCCC3=O)N(CC(=O)O)C3=C2C(=O)CCC3)cc(Cl)c1OCc1ccc(Cl)cc1Cl.
What is the InChIKey of 2-[9-[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-10-yl]acetic acid?
The InChIKey is VUZIEUNLPGDDBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28Cl3NO6/c1-2-39-25-12-17(11-20(33)30(25)40-15-16-9-10-18(31)13-19(16)32)27-28-21(5-3-7-23(28)35)34(14-26(37)38)22-6-4-8-24(36)29(22)27/h9-13,27H,2-8,14-15H2,1H3,(H,37,38).
What are the key properties of 2-[9-[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-10-yl]acetic acid?
2-[9-[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-10-yl]acetic acid has a molecular weight of 604.91 g/mol, XLogP of 7.12, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[9-[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-10-yl]acetic acid is sourced from PubChem (CID 4764472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).