(3S)-3-[4-[[4-(3,4-dihydro-2H-quinolin-1-ylmethyl)phenyl]methoxy]phenyl]hex-4-ynoate

C29H28NO3- — CID 146047758

IUPAC(3S)-3-[4-[[4-(3,4-dihydro-2H-quinolin-1-ylmethyl)phenyl]methoxy]phenyl]hex-4-ynoate
SMILESCC#C[C@@H](CC(=O)[O-])c1ccc(OCc2ccc(CN3CCCc4ccccc43)cc2)cc1
InChIInChI=1S/C29H29NO3/c1-2-6-26(19-29(31)32)24-14-16-27(17-15-24)33-21-23-12-10-22(11-13-23)20-30-18-5-8-25-7-3-4-9-28(25)30/h3-4,7,9-17,26H,5,8,18-21H2,1H3,(H,31,32)/p-1/t26-/m0/s1
InChIKeyUKTCIYBBXKMNLM-SANMLTNESA-M
MW438.55 g/mol
LogP4.47
Rot. Bonds8

About (3S)-3-[4-[[4-(3,4-dihydro-2H-quinolin-1-ylmethyl)phenyl]methoxy]phenyl]hex-4-ynoate

(3S)-3-[4-[[4-(3,4-dihydro-2H-quinolin-1-ylmethyl)phenyl]methoxy]phenyl]hex-4-ynoate (PubChem CID 146047758) has the molecular formula C29H28NO3- and a molecular weight of 438.55 g/mol. Its IUPAC name is (3S)-3-[4-[[4-(3,4-dihydro-2H-quinolin-1-ylmethyl)phenyl]methoxy]phenyl]hex-4-ynoate.

Molecular Properties

Compound Name(3S)-3-[4-[[4-(3,4-dihydro-2H-quinolin-1-ylmethyl)phenyl]methoxy]phenyl]hex-4-ynoate
PubChem CID146047758
Molecular FormulaC29H28NO3-
Molecular Weight438.55 g/mol
Exact Mass438.21
IUPAC Name(3S)-3-[4-[[4-(3,4-dihydro-2H-quinolin-1-ylmethyl)phenyl]methoxy]phenyl]hex-4-ynoate
SMILESCC#C[C@@H](CC(=O)[O-])c1ccc(OCc2ccc(CN3CCCc4ccccc43)cc2)cc1
InChIInChI=1S/C29H29NO3/c1-2-6-26(19-29(31)32)24-14-16-27(17-15-24)33-21-23-12-10-22(11-13-23)20-30-18-5-8-25-7-3-4-9-28(25)30/h3-4,7,9-17,26H,5,8,18-21H2,1H3,(H,31,32)/p-1/t26-/m0/s1
InChIKeyUKTCIYBBXKMNLM-SANMLTNESA-M
XLogP4.47
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.55
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[4-[[4-(3,4-dihydro-2H-quinolin-1-ylmethyl)phenyl]methoxy]phenyl]hex-4-ynoate?
The IUPAC name of (3S)-3-[4-[[4-(3,4-dihydro-2H-quinolin-1-ylmethyl)phenyl]methoxy]phenyl]hex-4-ynoate (CID 146047758) is (3S)-3-[4-[[4-(3,4-dihydro-2H-quinolin-1-ylmethyl)phenyl]methoxy]phenyl]hex-4-ynoate.
What is the SMILES notation for (3S)-3-[4-[[4-(3,4-dihydro-2H-quinolin-1-ylmethyl)phenyl]methoxy]phenyl]hex-4-ynoate?
The canonical SMILES for (3S)-3-[4-[[4-(3,4-dihydro-2H-quinolin-1-ylmethyl)phenyl]methoxy]phenyl]hex-4-ynoate is CC#C[C@@H](CC(=O)[O-])c1ccc(OCc2ccc(CN3CCCc4ccccc43)cc2)cc1.
What is the InChIKey of (3S)-3-[4-[[4-(3,4-dihydro-2H-quinolin-1-ylmethyl)phenyl]methoxy]phenyl]hex-4-ynoate?
The InChIKey is UKTCIYBBXKMNLM-SANMLTNESA-M. The full InChI is InChI=1S/C29H29NO3/c1-2-6-26(19-29(31)32)24-14-16-27(17-15-24)33-21-23-12-10-22(11-13-23)20-30-18-5-8-25-7-3-4-9-28(25)30/h3-4,7,9-17,26H,5,8,18-21H2,1H3,(H,31,32)/p-1/t26-/m0/s1.
What are the key properties of (3S)-3-[4-[[4-(3,4-dihydro-2H-quinolin-1-ylmethyl)phenyl]methoxy]phenyl]hex-4-ynoate?
(3S)-3-[4-[[4-(3,4-dihydro-2H-quinolin-1-ylmethyl)phenyl]methoxy]phenyl]hex-4-ynoate has a molecular weight of 438.55 g/mol, XLogP of 4.47, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[4-[[4-(3,4-dihydro-2H-quinolin-1-ylmethyl)phenyl]methoxy]phenyl]hex-4-ynoate is sourced from PubChem (CID 146047758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).