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

C29H29ClFNO5 — CID 169210203

IUPACmethyl 7-[2-(3-chloro-4-fluorophenyl)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(F)c(Cl)c3)cc2C1
InChIInChI=1S/C29H29ClFNO5/c1-28(2,3)37-27(34)32-29(26(33)35-4)14-13-18-9-11-21(15-20(18)17-29)36-25-8-6-5-7-22(25)19-10-12-24(31)23(30)16-19/h5-12,15-16H,13-14,17H2,1-4H3,(H,32,34)
InChIKeyBYWOKCPNQHWBGO-UHFFFAOYSA-N
MW526.00 g/mol
LogP6.86
Rot. Bonds5

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

methyl 7-[2-(3-chloro-4-fluorophenyl)phenoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-1H-naphthalene-2-carboxylate (PubChem CID 169210203) has the molecular formula C29H29ClFNO5 and a molecular weight of 526.00 g/mol. Its IUPAC name is methyl 7-[2-(3-chloro-4-fluorophenyl)phenoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-1H-naphthalene-2-carboxylate.

Molecular Properties

Compound Namemethyl 7-[2-(3-chloro-4-fluorophenyl)phenoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-1H-naphthalene-2-carboxylate
PubChem CID169210203
Molecular FormulaC29H29ClFNO5
Molecular Weight526.00 g/mol
Exact Mass525.17
IUPAC Namemethyl 7-[2-(3-chloro-4-fluorophenyl)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(F)c(Cl)c3)cc2C1
InChIInChI=1S/C29H29ClFNO5/c1-28(2,3)37-27(34)32-29(26(33)35-4)14-13-18-9-11-21(15-20(18)17-29)36-25-8-6-5-7-22(25)19-10-12-24(31)23(30)16-19/h5-12,15-16H,13-14,17H2,1-4H3,(H,32,34)
InChIKeyBYWOKCPNQHWBGO-UHFFFAOYSA-N
XLogP6.86
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.00
LogP ≤ 56.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 7-[2-(3-chloro-4-fluorophenyl)phenoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-1H-naphthalene-2-carboxylate?
The IUPAC name of methyl 7-[2-(3-chloro-4-fluorophenyl)phenoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-1H-naphthalene-2-carboxylate (CID 169210203) is methyl 7-[2-(3-chloro-4-fluorophenyl)phenoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-1H-naphthalene-2-carboxylate.
What is the SMILES notation for methyl 7-[2-(3-chloro-4-fluorophenyl)phenoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-1H-naphthalene-2-carboxylate?
The canonical SMILES for methyl 7-[2-(3-chloro-4-fluorophenyl)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(F)c(Cl)c3)cc2C1.
What is the InChIKey of methyl 7-[2-(3-chloro-4-fluorophenyl)phenoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-1H-naphthalene-2-carboxylate?
The InChIKey is BYWOKCPNQHWBGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29ClFNO5/c1-28(2,3)37-27(34)32-29(26(33)35-4)14-13-18-9-11-21(15-20(18)17-29)36-25-8-6-5-7-22(25)19-10-12-24(31)23(30)16-19/h5-12,15-16H,13-14,17H2,1-4H3,(H,32,34).
What are the key properties of methyl 7-[2-(3-chloro-4-fluorophenyl)phenoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-1H-naphthalene-2-carboxylate?
methyl 7-[2-(3-chloro-4-fluorophenyl)phenoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-1H-naphthalene-2-carboxylate has a molecular weight of 526.00 g/mol, XLogP of 6.86, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[2-(3-chloro-4-fluorophenyl)phenoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-1H-naphthalene-2-carboxylate is sourced from PubChem (CID 169210203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).