(7-chloro-4-phenylmethoxy-2,3-dipropoxynaphthalen-1-yl) 4-ethylbenzoate

C32H33ClO5 — CID 23038601

IUPAC(7-chloro-4-phenylmethoxy-2,3-dipropoxynaphthalen-1-yl) 4-ethylbenzoate
SMILESCCCOc1c(OCCC)c(OC(=O)c2ccc(CC)cc2)c2cc(Cl)ccc2c1OCc1ccccc1
InChIInChI=1S/C32H33ClO5/c1-4-18-35-30-28(37-21-23-10-8-7-9-11-23)26-17-16-25(33)20-27(26)29(31(30)36-19-5-2)38-32(34)24-14-12-22(6-3)13-15-24/h7-17,20H,4-6,18-19,21H2,1-3H3
InChIKeyPHCSZMUDWZHZTP-UHFFFAOYSA-N
MW533.06 g/mol
LogP8.43
Rot. Bonds12

About (7-chloro-4-phenylmethoxy-2,3-dipropoxynaphthalen-1-yl) 4-ethylbenzoate

(7-chloro-4-phenylmethoxy-2,3-dipropoxynaphthalen-1-yl) 4-ethylbenzoate (PubChem CID 23038601) has the molecular formula C32H33ClO5 and a molecular weight of 533.06 g/mol. Its IUPAC name is (7-chloro-4-phenylmethoxy-2,3-dipropoxynaphthalen-1-yl) 4-ethylbenzoate.

Molecular Properties

Compound Name(7-chloro-4-phenylmethoxy-2,3-dipropoxynaphthalen-1-yl) 4-ethylbenzoate
PubChem CID23038601
Molecular FormulaC32H33ClO5
Molecular Weight533.06 g/mol
Exact Mass532.20
IUPAC Name(7-chloro-4-phenylmethoxy-2,3-dipropoxynaphthalen-1-yl) 4-ethylbenzoate
SMILESCCCOc1c(OCCC)c(OC(=O)c2ccc(CC)cc2)c2cc(Cl)ccc2c1OCc1ccccc1
InChIInChI=1S/C32H33ClO5/c1-4-18-35-30-28(37-21-23-10-8-7-9-11-23)26-17-16-25(33)20-27(26)29(31(30)36-19-5-2)38-32(34)24-14-12-22(6-3)13-15-24/h7-17,20H,4-6,18-19,21H2,1-3H3
InChIKeyPHCSZMUDWZHZTP-UHFFFAOYSA-N
XLogP8.43
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.06
LogP ≤ 58.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (7-chloro-4-phenylmethoxy-2,3-dipropoxynaphthalen-1-yl) 4-ethylbenzoate?
The IUPAC name of (7-chloro-4-phenylmethoxy-2,3-dipropoxynaphthalen-1-yl) 4-ethylbenzoate (CID 23038601) is (7-chloro-4-phenylmethoxy-2,3-dipropoxynaphthalen-1-yl) 4-ethylbenzoate.
What is the SMILES notation for (7-chloro-4-phenylmethoxy-2,3-dipropoxynaphthalen-1-yl) 4-ethylbenzoate?
The canonical SMILES for (7-chloro-4-phenylmethoxy-2,3-dipropoxynaphthalen-1-yl) 4-ethylbenzoate is CCCOc1c(OCCC)c(OC(=O)c2ccc(CC)cc2)c2cc(Cl)ccc2c1OCc1ccccc1.
What is the InChIKey of (7-chloro-4-phenylmethoxy-2,3-dipropoxynaphthalen-1-yl) 4-ethylbenzoate?
The InChIKey is PHCSZMUDWZHZTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33ClO5/c1-4-18-35-30-28(37-21-23-10-8-7-9-11-23)26-17-16-25(33)20-27(26)29(31(30)36-19-5-2)38-32(34)24-14-12-22(6-3)13-15-24/h7-17,20H,4-6,18-19,21H2,1-3H3.
What are the key properties of (7-chloro-4-phenylmethoxy-2,3-dipropoxynaphthalen-1-yl) 4-ethylbenzoate?
(7-chloro-4-phenylmethoxy-2,3-dipropoxynaphthalen-1-yl) 4-ethylbenzoate has a molecular weight of 533.06 g/mol, XLogP of 8.43, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7-chloro-4-phenylmethoxy-2,3-dipropoxynaphthalen-1-yl) 4-ethylbenzoate is sourced from PubChem (CID 23038601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).