2-[1-[[7-[(2-chloro-6-ethylphenyl)methoxy]-3,4-dihydro-2H-chromen-3-yl]amino]cyclopentyl]acetic acid

C25H30ClNO4 — CID 129243758

IUPAC2-[1-[[7-[(2-chloro-6-ethylphenyl)methoxy]-3,4-dihydro-2H-chromen-3-yl]amino]cyclopentyl]acetic acid
SMILESCCc1cccc(Cl)c1COc1ccc2c(c1)OCC(NC1(CC(=O)O)CCCC1)C2
InChIInChI=1S/C25H30ClNO4/c1-2-17-6-5-7-22(26)21(17)16-30-20-9-8-18-12-19(15-31-23(18)13-20)27-25(14-24(28)29)10-3-4-11-25/h5-9,13,19,27H,2-4,10-12,14-16H2,1H3,(H,28,29)
InChIKeyNUIVRTJPJSNCDO-UHFFFAOYSA-N
MW443.97 g/mol
LogP5.16
Rot. Bonds8

About 2-[1-[[7-[(2-chloro-6-ethylphenyl)methoxy]-3,4-dihydro-2H-chromen-3-yl]amino]cyclopentyl]acetic acid

2-[1-[[7-[(2-chloro-6-ethylphenyl)methoxy]-3,4-dihydro-2H-chromen-3-yl]amino]cyclopentyl]acetic acid (PubChem CID 129243758) has the molecular formula C25H30ClNO4 and a molecular weight of 443.97 g/mol. Its IUPAC name is 2-[1-[[7-[(2-chloro-6-ethylphenyl)methoxy]-3,4-dihydro-2H-chromen-3-yl]amino]cyclopentyl]acetic acid.

Molecular Properties

Compound Name2-[1-[[7-[(2-chloro-6-ethylphenyl)methoxy]-3,4-dihydro-2H-chromen-3-yl]amino]cyclopentyl]acetic acid
PubChem CID129243758
Molecular FormulaC25H30ClNO4
Molecular Weight443.97 g/mol
Exact Mass443.19
IUPAC Name2-[1-[[7-[(2-chloro-6-ethylphenyl)methoxy]-3,4-dihydro-2H-chromen-3-yl]amino]cyclopentyl]acetic acid
SMILESCCc1cccc(Cl)c1COc1ccc2c(c1)OCC(NC1(CC(=O)O)CCCC1)C2
InChIInChI=1S/C25H30ClNO4/c1-2-17-6-5-7-22(26)21(17)16-30-20-9-8-18-12-19(15-31-23(18)13-20)27-25(14-24(28)29)10-3-4-11-25/h5-9,13,19,27H,2-4,10-12,14-16H2,1H3,(H,28,29)
InChIKeyNUIVRTJPJSNCDO-UHFFFAOYSA-N
XLogP5.16
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.97
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[[7-[(2-chloro-6-ethylphenyl)methoxy]-3,4-dihydro-2H-chromen-3-yl]amino]cyclopentyl]acetic acid?
The IUPAC name of 2-[1-[[7-[(2-chloro-6-ethylphenyl)methoxy]-3,4-dihydro-2H-chromen-3-yl]amino]cyclopentyl]acetic acid (CID 129243758) is 2-[1-[[7-[(2-chloro-6-ethylphenyl)methoxy]-3,4-dihydro-2H-chromen-3-yl]amino]cyclopentyl]acetic acid.
What is the SMILES notation for 2-[1-[[7-[(2-chloro-6-ethylphenyl)methoxy]-3,4-dihydro-2H-chromen-3-yl]amino]cyclopentyl]acetic acid?
The canonical SMILES for 2-[1-[[7-[(2-chloro-6-ethylphenyl)methoxy]-3,4-dihydro-2H-chromen-3-yl]amino]cyclopentyl]acetic acid is CCc1cccc(Cl)c1COc1ccc2c(c1)OCC(NC1(CC(=O)O)CCCC1)C2.
What is the InChIKey of 2-[1-[[7-[(2-chloro-6-ethylphenyl)methoxy]-3,4-dihydro-2H-chromen-3-yl]amino]cyclopentyl]acetic acid?
The InChIKey is NUIVRTJPJSNCDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30ClNO4/c1-2-17-6-5-7-22(26)21(17)16-30-20-9-8-18-12-19(15-31-23(18)13-20)27-25(14-24(28)29)10-3-4-11-25/h5-9,13,19,27H,2-4,10-12,14-16H2,1H3,(H,28,29).
What are the key properties of 2-[1-[[7-[(2-chloro-6-ethylphenyl)methoxy]-3,4-dihydro-2H-chromen-3-yl]amino]cyclopentyl]acetic acid?
2-[1-[[7-[(2-chloro-6-ethylphenyl)methoxy]-3,4-dihydro-2H-chromen-3-yl]amino]cyclopentyl]acetic acid has a molecular weight of 443.97 g/mol, XLogP of 5.16, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[7-[(2-chloro-6-ethylphenyl)methoxy]-3,4-dihydro-2H-chromen-3-yl]amino]cyclopentyl]acetic acid is sourced from PubChem (CID 129243758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).