methyl 7-[2-(4-chlorophenyl)phenoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-1H-naphthalene-2-carboxylate

C29H30ClNO5 — CID 169210290

IUPACmethyl 7-[2-(4-chlorophenyl)phenoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-1H-naphthalene-2-carboxylate
SMILESCOC(=O)C1(NC(=O)OC(C)(C)C)CCc2ccc(Oc3ccccc3-c3ccc(Cl)cc3)cc2C1
InChIInChI=1S/C29H30ClNO5/c1-28(2,3)36-27(33)31-29(26(32)34-4)16-15-19-11-14-23(17-21(19)18-29)35-25-8-6-5-7-24(25)20-9-12-22(30)13-10-20/h5-14,17H,15-16,18H2,1-4H3,(H,31,33)
InChIKeyBDXHXNVXVSSXET-UHFFFAOYSA-N
MW508.01 g/mol
LogP6.72
Rot. Bonds5

About methyl 7-[2-(4-chlorophenyl)phenoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-1H-naphthalene-2-carboxylate

methyl 7-[2-(4-chlorophenyl)phenoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-1H-naphthalene-2-carboxylate (PubChem CID 169210290) has the molecular formula C29H30ClNO5 and a molecular weight of 508.01 g/mol. Its IUPAC name is methyl 7-[2-(4-chlorophenyl)phenoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-1H-naphthalene-2-carboxylate.

Molecular Properties

Compound Namemethyl 7-[2-(4-chlorophenyl)phenoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-1H-naphthalene-2-carboxylate
PubChem CID169210290
Molecular FormulaC29H30ClNO5
Molecular Weight508.01 g/mol
Exact Mass507.18
IUPAC Namemethyl 7-[2-(4-chlorophenyl)phenoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-1H-naphthalene-2-carboxylate
SMILESCOC(=O)C1(NC(=O)OC(C)(C)C)CCc2ccc(Oc3ccccc3-c3ccc(Cl)cc3)cc2C1
InChIInChI=1S/C29H30ClNO5/c1-28(2,3)36-27(33)31-29(26(32)34-4)16-15-19-11-14-23(17-21(19)18-29)35-25-8-6-5-7-24(25)20-9-12-22(30)13-10-20/h5-14,17H,15-16,18H2,1-4H3,(H,31,33)
InChIKeyBDXHXNVXVSSXET-UHFFFAOYSA-N
XLogP6.72
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.01
LogP ≤ 56.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 7-[2-(4-chlorophenyl)phenoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-1H-naphthalene-2-carboxylate?
The IUPAC name of methyl 7-[2-(4-chlorophenyl)phenoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-1H-naphthalene-2-carboxylate (CID 169210290) is methyl 7-[2-(4-chlorophenyl)phenoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-1H-naphthalene-2-carboxylate.
What is the SMILES notation for methyl 7-[2-(4-chlorophenyl)phenoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-1H-naphthalene-2-carboxylate?
The canonical SMILES for methyl 7-[2-(4-chlorophenyl)phenoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-1H-naphthalene-2-carboxylate is COC(=O)C1(NC(=O)OC(C)(C)C)CCc2ccc(Oc3ccccc3-c3ccc(Cl)cc3)cc2C1.
What is the InChIKey of methyl 7-[2-(4-chlorophenyl)phenoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-1H-naphthalene-2-carboxylate?
The InChIKey is BDXHXNVXVSSXET-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30ClNO5/c1-28(2,3)36-27(33)31-29(26(32)34-4)16-15-19-11-14-23(17-21(19)18-29)35-25-8-6-5-7-24(25)20-9-12-22(30)13-10-20/h5-14,17H,15-16,18H2,1-4H3,(H,31,33).
What are the key properties of methyl 7-[2-(4-chlorophenyl)phenoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-1H-naphthalene-2-carboxylate?
methyl 7-[2-(4-chlorophenyl)phenoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-1H-naphthalene-2-carboxylate has a molecular weight of 508.01 g/mol, XLogP of 6.72, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[2-(4-chlorophenyl)phenoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-1H-naphthalene-2-carboxylate is sourced from PubChem (CID 169210290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).