2-[[4-(2-carbazol-9-ylethoxy)phenyl]methyl-(4-methoxybenzoyl)amino]acetic acid

C31H28N2O5 — CID 141127915

IUPAC2-[[4-(2-carbazol-9-ylethoxy)phenyl]methyl-(4-methoxybenzoyl)amino]acetic acid
SMILESCOc1ccc(C(=O)N(CC(=O)O)Cc2ccc(OCCn3c4ccccc4c4ccccc43)cc2)cc1
InChIInChI=1S/C31H28N2O5/c1-37-24-16-12-23(13-17-24)31(36)32(21-30(34)35)20-22-10-14-25(15-11-22)38-19-18-33-28-8-4-2-6-26(28)27-7-3-5-9-29(27)33/h2-17H,18-21H2,1H3,(H,34,35)
InChIKeyKFIXHFFAZUSBND-UHFFFAOYSA-N
MW508.57 g/mol
LogP5.61
Rot. Bonds10

About 2-[[4-(2-carbazol-9-ylethoxy)phenyl]methyl-(4-methoxybenzoyl)amino]acetic acid

2-[[4-(2-carbazol-9-ylethoxy)phenyl]methyl-(4-methoxybenzoyl)amino]acetic acid (PubChem CID 141127915) has the molecular formula C31H28N2O5 and a molecular weight of 508.57 g/mol. Its IUPAC name is 2-[[4-(2-carbazol-9-ylethoxy)phenyl]methyl-(4-methoxybenzoyl)amino]acetic acid.

Molecular Properties

Compound Name2-[[4-(2-carbazol-9-ylethoxy)phenyl]methyl-(4-methoxybenzoyl)amino]acetic acid
PubChem CID141127915
Molecular FormulaC31H28N2O5
Molecular Weight508.57 g/mol
Exact Mass508.20
IUPAC Name2-[[4-(2-carbazol-9-ylethoxy)phenyl]methyl-(4-methoxybenzoyl)amino]acetic acid
SMILESCOc1ccc(C(=O)N(CC(=O)O)Cc2ccc(OCCn3c4ccccc4c4ccccc43)cc2)cc1
InChIInChI=1S/C31H28N2O5/c1-37-24-16-12-23(13-17-24)31(36)32(21-30(34)35)20-22-10-14-25(15-11-22)38-19-18-33-28-8-4-2-6-26(28)27-7-3-5-9-29(27)33/h2-17H,18-21H2,1H3,(H,34,35)
InChIKeyKFIXHFFAZUSBND-UHFFFAOYSA-N
XLogP5.61
TPSA81.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.57
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-[[4-(2-carbazol-9-ylethoxy)phenyl]methyl-(4-methoxyphenoxy)carbonylamino]acetate
CID 140519929
2-[(4-methoxyphenyl)methyl-[2-(9-methylcarbazol-2-yl)acetyl]amino]acetic acid
CID 110165717
2-[(4-methoxyphenoxy)carbonyl-[[4-[2-(3-oxo-1,4-benzoxazin-4-yl)ethoxy]phenyl]methyl]amino]acetic acid
CID 91425981
4-(4-carbazol-9-ylbutoxy)benzoic acid
CID 11631838
methyl 4-(4-carbazol-9-ylbutoxy)benzoate
CID 68934986
2-[(4-methoxyphenyl)methyl-[3-(1-propylindol-3-yl)propanoyl]amino]acetic acid
CID 129457824
2-[(4-benzoyloxyphenyl)methyl-[4-[[2-(4-methoxyphenyl)acetyl]amino]benzoyl]amino]acetic acid
CID 71488717
2-[ethyl-[4-(2-methoxyethoxy)benzoyl]amino]acetic acid
CID 119206355
2-[[4-[2-(3-ethyl-4-methyl-6-oxo-2-sulfanylidenepyrimidin-1-yl)ethoxy]phenyl]methyl-(4-methoxyphenoxy)carbonylamino]acetic acid
CID 87833880
2-[[4-(4-heptoxybenzoyl)oxyphenyl]methyl-[4-[(4-methoxyphenoxy)carbonylamino]benzoyl]amino]acetic acid
CID 89285069
2-[(4-methoxyphenoxy)carbonyl-[[4-[(3-methyl-4-oxoquinazolin-2-yl)methoxy]phenyl]methyl]amino]acetic acid
CID 69439968
2-[[4-[[2-(4-methoxyphenyl)acetyl]amino]benzoyl]-[[4-(4-nonoxybenzoyl)oxyphenyl]methyl]amino]acetic acid
CID 71488647

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2-carbazol-9-ylethoxy)phenyl]methyl-(4-methoxybenzoyl)amino]acetic acid?
The IUPAC name of 2-[[4-(2-carbazol-9-ylethoxy)phenyl]methyl-(4-methoxybenzoyl)amino]acetic acid (CID 141127915) is 2-[[4-(2-carbazol-9-ylethoxy)phenyl]methyl-(4-methoxybenzoyl)amino]acetic acid.
What is the SMILES notation for 2-[[4-(2-carbazol-9-ylethoxy)phenyl]methyl-(4-methoxybenzoyl)amino]acetic acid?
The canonical SMILES for 2-[[4-(2-carbazol-9-ylethoxy)phenyl]methyl-(4-methoxybenzoyl)amino]acetic acid is COc1ccc(C(=O)N(CC(=O)O)Cc2ccc(OCCn3c4ccccc4c4ccccc43)cc2)cc1.
What is the InChIKey of 2-[[4-(2-carbazol-9-ylethoxy)phenyl]methyl-(4-methoxybenzoyl)amino]acetic acid?
The InChIKey is KFIXHFFAZUSBND-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28N2O5/c1-37-24-16-12-23(13-17-24)31(36)32(21-30(34)35)20-22-10-14-25(15-11-22)38-19-18-33-28-8-4-2-6-26(28)27-7-3-5-9-29(27)33/h2-17H,18-21H2,1H3,(H,34,35).
What are the key properties of 2-[[4-(2-carbazol-9-ylethoxy)phenyl]methyl-(4-methoxybenzoyl)amino]acetic acid?
2-[[4-(2-carbazol-9-ylethoxy)phenyl]methyl-(4-methoxybenzoyl)amino]acetic acid has a molecular weight of 508.57 g/mol, XLogP of 5.61, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2-carbazol-9-ylethoxy)phenyl]methyl-(4-methoxybenzoyl)amino]acetic acid is sourced from PubChem (CID 141127915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).