[4-(4-propan-2-yloxyphenoxy)carbonylphenyl] 6-prop-1-ynylnaphthalene-2-carboxylate

C30H24O5 — CID 20645837

IUPAC[4-(4-propan-2-yloxyphenoxy)carbonylphenyl] 6-prop-1-ynylnaphthalene-2-carboxylate
SMILESCC#Cc1ccc2cc(C(=O)Oc3ccc(C(=O)Oc4ccc(OC(C)C)cc4)cc3)ccc2c1
InChIInChI=1S/C30H24O5/c1-4-5-21-6-7-24-19-25(9-8-23(24)18-21)30(32)35-27-12-10-22(11-13-27)29(31)34-28-16-14-26(15-17-28)33-20(2)3/h6-20H,1-3H3
InChIKeyTYMTZWXGWKQJPQ-UHFFFAOYSA-N
MW464.52 g/mol
LogP6.44
Rot. Bonds6

About [4-(4-propan-2-yloxyphenoxy)carbonylphenyl] 6-prop-1-ynylnaphthalene-2-carboxylate

[4-(4-propan-2-yloxyphenoxy)carbonylphenyl] 6-prop-1-ynylnaphthalene-2-carboxylate (PubChem CID 20645837) has the molecular formula C30H24O5 and a molecular weight of 464.52 g/mol. Its IUPAC name is [4-(4-propan-2-yloxyphenoxy)carbonylphenyl] 6-prop-1-ynylnaphthalene-2-carboxylate.

Molecular Properties

Compound Name[4-(4-propan-2-yloxyphenoxy)carbonylphenyl] 6-prop-1-ynylnaphthalene-2-carboxylate
PubChem CID20645837
Molecular FormulaC30H24O5
Molecular Weight464.52 g/mol
Exact Mass464.16
IUPAC Name[4-(4-propan-2-yloxyphenoxy)carbonylphenyl] 6-prop-1-ynylnaphthalene-2-carboxylate
SMILESCC#Cc1ccc2cc(C(=O)Oc3ccc(C(=O)Oc4ccc(OC(C)C)cc4)cc3)ccc2c1
InChIInChI=1S/C30H24O5/c1-4-5-21-6-7-24-19-25(9-8-23(24)18-21)30(32)35-27-12-10-22(11-13-27)29(31)34-28-16-14-26(15-17-28)33-20(2)3/h6-20H,1-3H3
InChIKeyTYMTZWXGWKQJPQ-UHFFFAOYSA-N
XLogP6.44
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.52
LogP ≤ 56.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-(2-methylpropanoyloxy)phenyl] 4-[(6-prop-1-ynylnaphthalen-2-yl)methoxy]benzoate
CID 20645819
4-(4-propan-2-yloxybenzoyl)oxybenzoic acid
CID 54854478
phenyl 6-(2-naphthalen-2-ylethynyl)naphthalene-2-carboxylate
CID 20724491
[4-[4-(2-methylbutoxycarbonyl)phenoxy]carbonylphenyl] 4-prop-1-ynylbenzoate
CID 20645802
propan-2-yl 6-[4-(3-fluoro-4-prop-1-ynylphenyl)benzoyl]oxynaphthalene-2-carboxylate
CID 20645874
propan-2-yl 3-(4-propan-2-yloxybenzoyl)oxybenzoate
CID 17162418
(3-formylphenyl) 4-propan-2-yloxybenzoate
CID 23011947
[4-[2-[4-(4-methylbenzoyl)oxyphenyl]ethynyl]phenyl] 4-methylbenzoate
CID 170244704
fluoro 4-propan-2-yloxybenzoate
CID 174701102
[4-(4-propan-2-yloxyphenyl)sulfonylphenyl] 4-chlorobenzoate
CID 139644161
3-(6-propan-2-yloxynaphthalen-2-yl)prop-2-yn-1-amine
CID 54995869
4-[6-(4-carboxyphenoxy)carbonylnaphthalen-2-yl]oxycarbonylbenzoic acid;ethane-1,2-diol
CID 68923390

Frequently Asked Questions

What is the IUPAC name of [4-(4-propan-2-yloxyphenoxy)carbonylphenyl] 6-prop-1-ynylnaphthalene-2-carboxylate?
The IUPAC name of [4-(4-propan-2-yloxyphenoxy)carbonylphenyl] 6-prop-1-ynylnaphthalene-2-carboxylate (CID 20645837) is [4-(4-propan-2-yloxyphenoxy)carbonylphenyl] 6-prop-1-ynylnaphthalene-2-carboxylate.
What is the SMILES notation for [4-(4-propan-2-yloxyphenoxy)carbonylphenyl] 6-prop-1-ynylnaphthalene-2-carboxylate?
The canonical SMILES for [4-(4-propan-2-yloxyphenoxy)carbonylphenyl] 6-prop-1-ynylnaphthalene-2-carboxylate is CC#Cc1ccc2cc(C(=O)Oc3ccc(C(=O)Oc4ccc(OC(C)C)cc4)cc3)ccc2c1.
What is the InChIKey of [4-(4-propan-2-yloxyphenoxy)carbonylphenyl] 6-prop-1-ynylnaphthalene-2-carboxylate?
The InChIKey is TYMTZWXGWKQJPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24O5/c1-4-5-21-6-7-24-19-25(9-8-23(24)18-21)30(32)35-27-12-10-22(11-13-27)29(31)34-28-16-14-26(15-17-28)33-20(2)3/h6-20H,1-3H3.
What are the key properties of [4-(4-propan-2-yloxyphenoxy)carbonylphenyl] 6-prop-1-ynylnaphthalene-2-carboxylate?
[4-(4-propan-2-yloxyphenoxy)carbonylphenyl] 6-prop-1-ynylnaphthalene-2-carboxylate has a molecular weight of 464.52 g/mol, XLogP of 6.44, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-propan-2-yloxyphenoxy)carbonylphenyl] 6-prop-1-ynylnaphthalene-2-carboxylate is sourced from PubChem (CID 20645837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).