3-[2,3-dichloro-4-[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]phenyl]prop-2-enoic acid;hydrochloride

About 3-[2,3-dichloro-4-[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]phenyl]prop-2-enoic acid;hydrochloride

3-[2,3-dichloro-4-[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]phenyl]prop-2-enoic acid;hydrochloride (PubChem CID 68796949) has the molecular formula C25H30Cl3NO4 and a molecular weight of 514.88 g/mol. Its IUPAC name is 3-[2,3-dichloro-4-[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]phenyl]prop-2-enoic acid;hydrochloride.

Molecular Properties

Compound Name	3-[2,3-dichloro-4-[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]phenyl]prop-2-enoic acid;hydrochloride
PubChem CID	68796949
Molecular Formula	C25H30Cl3NO4
Molecular Weight	514.88 g/mol
Exact Mass	513.12
IUPAC Name	3-[2,3-dichloro-4-[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]phenyl]prop-2-enoic acid;hydrochloride
SMILES	CC(C)(CC1Cc2ccccc2C1)NCC(O)COc1ccc(C=CC(=O)O)c(Cl)c1Cl.Cl
InChI	InChI=1S/C25H29Cl2NO4.ClH/c1-25(2,13-16-11-18-5-3-4-6-19(18)12-16)28-14-20(29)15-32-21-9-7-17(8-10-22(30)31)23(26)24(21)27;/h3-10,16,20,28-29H,11-15H2,1-2H3,(H,30,31);1H
InChIKey	BGKWYYPSDUTCSG-UHFFFAOYSA-N
XLogP	5.43
TPSA	78.79 Å²
H-Bond Donors	3
H-Bond Acceptors	4
Rotatable Bonds	10
Heavy Atoms	33
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.88
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 3-[2,3-dichloro-4-[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]phenyl]prop-2-enoic acid;hydrochloride?

The IUPAC name of 3-[2,3-dichloro-4-[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]phenyl]prop-2-enoic acid;hydrochloride (CID 68796949) is 3-[2,3-dichloro-4-[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]phenyl]prop-2-enoic acid;hydrochloride.

What is the SMILES notation for 3-[2,3-dichloro-4-[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]phenyl]prop-2-enoic acid;hydrochloride?

The canonical SMILES for 3-[2,3-dichloro-4-[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]phenyl]prop-2-enoic acid;hydrochloride is CC(C)(CC1Cc2ccccc2C1)NCC(O)COc1ccc(C=CC(=O)O)c(Cl)c1Cl.Cl.

What is the InChIKey of 3-[2,3-dichloro-4-[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]phenyl]prop-2-enoic acid;hydrochloride?

The InChIKey is BGKWYYPSDUTCSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29Cl2NO4.ClH/c1-25(2,13-16-11-18-5-3-4-6-19(18)12-16)28-14-20(29)15-32-21-9-7-17(8-10-22(30)31)23(26)24(21)27;/h3-10,16,20,28-29H,11-15H2,1-2H3,(H,30,31);1H.

What are the key properties of 3-[2,3-dichloro-4-[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]phenyl]prop-2-enoic acid;hydrochloride?

3-[2,3-dichloro-4-[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]phenyl]prop-2-enoic acid;hydrochloride has a molecular weight of 514.88 g/mol, XLogP of 5.43, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2,3-dichloro-4-[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]phenyl]prop-2-enoic acid;hydrochloride is sourced from PubChem (CID 68796949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).