2-[2-[[4-(3,4-dichlorophenyl)-3-(naphthalen-2-ylmethoxy)butan-2-yl]amino]-2-oxoethyl]butanedioic acid

C27H27Cl2NO6 — CID 19073713

IUPAC2-[2-[[4-(3,4-dichlorophenyl)-3-(naphthalen-2-ylmethoxy)butan-2-yl]amino]-2-oxoethyl]butanedioic acid
SMILESCC(NC(=O)CC(CC(=O)O)C(=O)O)C(Cc1ccc(Cl)c(Cl)c1)OCc1ccc2ccccc2c1
InChIInChI=1S/C27H27Cl2NO6/c1-16(30-25(31)13-21(27(34)35)14-26(32)33)24(12-17-7-9-22(28)23(29)11-17)36-15-18-6-8-19-4-2-3-5-20(19)10-18/h2-11,16,21,24H,12-15H2,1H3,(H,30,31)(H,32,33)(H,34,35)
InChIKeyCIXAPMZILQOMSR-UHFFFAOYSA-N
MW532.42 g/mol
LogP5.34
Rot. Bonds12

About 2-[2-[[4-(3,4-dichlorophenyl)-3-(naphthalen-2-ylmethoxy)butan-2-yl]amino]-2-oxoethyl]butanedioic acid

2-[2-[[4-(3,4-dichlorophenyl)-3-(naphthalen-2-ylmethoxy)butan-2-yl]amino]-2-oxoethyl]butanedioic acid (PubChem CID 19073713) has the molecular formula C27H27Cl2NO6 and a molecular weight of 532.42 g/mol. Its IUPAC name is 2-[2-[[4-(3,4-dichlorophenyl)-3-(naphthalen-2-ylmethoxy)butan-2-yl]amino]-2-oxoethyl]butanedioic acid.

Molecular Properties

Compound Name2-[2-[[4-(3,4-dichlorophenyl)-3-(naphthalen-2-ylmethoxy)butan-2-yl]amino]-2-oxoethyl]butanedioic acid
PubChem CID19073713
Molecular FormulaC27H27Cl2NO6
Molecular Weight532.42 g/mol
Exact Mass531.12
IUPAC Name2-[2-[[4-(3,4-dichlorophenyl)-3-(naphthalen-2-ylmethoxy)butan-2-yl]amino]-2-oxoethyl]butanedioic acid
SMILESCC(NC(=O)CC(CC(=O)O)C(=O)O)C(Cc1ccc(Cl)c(Cl)c1)OCc1ccc2ccccc2c1
InChIInChI=1S/C27H27Cl2NO6/c1-16(30-25(31)13-21(27(34)35)14-26(32)33)24(12-17-7-9-22(28)23(29)11-17)36-15-18-6-8-19-4-2-3-5-20(19)10-18/h2-11,16,21,24H,12-15H2,1H3,(H,30,31)(H,32,33)(H,34,35)
InChIKeyCIXAPMZILQOMSR-UHFFFAOYSA-N
XLogP5.34
TPSA112.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.42
LogP ≤ 55.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[4-(3,4-dichlorophenyl)-3-(naphthalen-2-ylmethoxy)butan-2-yl]amino]-2-oxoethyl]butanedioic acid?
The IUPAC name of 2-[2-[[4-(3,4-dichlorophenyl)-3-(naphthalen-2-ylmethoxy)butan-2-yl]amino]-2-oxoethyl]butanedioic acid (CID 19073713) is 2-[2-[[4-(3,4-dichlorophenyl)-3-(naphthalen-2-ylmethoxy)butan-2-yl]amino]-2-oxoethyl]butanedioic acid.
What is the SMILES notation for 2-[2-[[4-(3,4-dichlorophenyl)-3-(naphthalen-2-ylmethoxy)butan-2-yl]amino]-2-oxoethyl]butanedioic acid?
The canonical SMILES for 2-[2-[[4-(3,4-dichlorophenyl)-3-(naphthalen-2-ylmethoxy)butan-2-yl]amino]-2-oxoethyl]butanedioic acid is CC(NC(=O)CC(CC(=O)O)C(=O)O)C(Cc1ccc(Cl)c(Cl)c1)OCc1ccc2ccccc2c1.
What is the InChIKey of 2-[2-[[4-(3,4-dichlorophenyl)-3-(naphthalen-2-ylmethoxy)butan-2-yl]amino]-2-oxoethyl]butanedioic acid?
The InChIKey is CIXAPMZILQOMSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27Cl2NO6/c1-16(30-25(31)13-21(27(34)35)14-26(32)33)24(12-17-7-9-22(28)23(29)11-17)36-15-18-6-8-19-4-2-3-5-20(19)10-18/h2-11,16,21,24H,12-15H2,1H3,(H,30,31)(H,32,33)(H,34,35).
What are the key properties of 2-[2-[[4-(3,4-dichlorophenyl)-3-(naphthalen-2-ylmethoxy)butan-2-yl]amino]-2-oxoethyl]butanedioic acid?
2-[2-[[4-(3,4-dichlorophenyl)-3-(naphthalen-2-ylmethoxy)butan-2-yl]amino]-2-oxoethyl]butanedioic acid has a molecular weight of 532.42 g/mol, XLogP of 5.34, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[4-(3,4-dichlorophenyl)-3-(naphthalen-2-ylmethoxy)butan-2-yl]amino]-2-oxoethyl]butanedioic acid is sourced from PubChem (CID 19073713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).